CAS No.100-52-7,Benzaldehyde Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	100-52-7
Name:	Benzaldehyde
Article Data:	6640
Cas Database

Formula:	C₇H₆O
Molecular Weight:	106.124
Synonyms:	Benzaldehyde (natural);Artificial essential oil of almond;Oil Of bitter almond;Benzenecarbonal;Benzaldehyde (NF);Artificial Almond Oil;Benzoic aldehyde;Benzadehyde;Phenylmethanal;Benzenecarboxaldehyde;Benzene carbaldehyde;Benzene carboxaldehyde;Synthetic oil of bitter almond;Bitter almond oil, synthetic;Benzenemethylal;benzanoaldehyde;Benzaldehyde , Natural;Natural Benzaldehyde;Benzaldehyde nat.;Benzal dehyde;Benzenecarbaldehyde;
EINECS:	202-860-4
Density:	1.049 g/cm³
Melting Point:	-26 °C
Boiling Point:	178.7 °C at 760 mmHg
Flash Point:	62.8 °C
Solubility:	<0.01 g/100 mL at 19.5 °C in water
Appearance:	colorless liquid
Hazard Symbols:	Xn
Risk Codes:	22
Safety:	24
Transport Information:	UN 1990 9/PG 3
PSA:	17.07000
LogP:	1.49910

Synthetic route

: 292638-84-7
styrene

: 100-52-7
benzaldehyde

Conditions

Conditions	Yield
With sodium periodate; C31H29Br2N3Ru*CH2Cl2 In water; ethyl acetate; acetonitrile at 25℃; for 0.5h; Activation energy; Reagent/catalyst; Solvent; Temperature; Inert atmosphere; Schlenk technique;	100%
With ruthenium trichloride; [bis(acetoxy)iodo]benzene In dichloromethane; water at 30℃; for 1.5h; Catalytic behavior; Reagent/catalyst; Solvent;	99.8%
With sodium periodate; C22H23ClIN2Os(1+)*F6P(1-) In water; tert-butyl alcohol at 60℃; Catalytic behavior; Reagent/catalyst; Schlenk technique; Inert atmosphere;	97%

: 588-59-0
stilbene

: 100-52-7
benzaldehyde

Conditions

Conditions	Yield
With oxygen In dichloromethane at 20℃; for 2h; visible light irradiation;	100%
With sodium periodate; [η5-C5H5Ru(CO)2NH2C6H11]BF4 In water; acetonitrile at 60℃; for 1h; Catalytic behavior; Schlenk technique; Inert atmosphere;	100%
With dihydrogen peroxide In acetonitrile at 65℃; for 6h;	96%

: 611-71-2, 611-72-3, 17199-29-0, 90-64-2
MANDELIC ACID

: 100-52-7
benzaldehyde

Conditions

Conditions	Yield
With dinitratocerium (IV) chromate In benzene for 0.666667h; Heating;	100%
With tris paraperiodate In benzene for 1.5h; Heating;	100%
With pyridine chromium peroxide In dichloromethane for 0.25h; Product distribution; Ambient temperature; effect of various chromium(VI) based oxidants;	100%

: 108-88-3
toluene

: 100-52-7
benzaldehyde

Conditions

Conditions	Yield
With laccase from Coriolus versicolor MTCC-138; 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) diammonium salt In 1,4-dioxane for 0.5h; pH=4.5; Green chemistry; Enzymatic reaction;	100%
With nickel-doped graphene carbon nitride nanoparticles; air In ethanol at 25℃; for 8h; Reagent/catalyst; Solvent; Irradiation; Green chemistry;	98%
With water at 20℃; for 3h; Reagent/catalyst;	98%

: 100-46-9
benzylamine

: 100-52-7
benzaldehyde

Conditions

Conditions	Yield
With dinitratocerium (IV) chromate In benzene for 1.25h; Heating;	100%
With 2,2'-bipyridylchromium peroxide for 0.4h; Product distribution; effect of various chromium(VI) based oxidants;	100%
With barium ferrate(VI) In benzene for 1h; Product distribution; Heating;	100%

: 100-51-6
benzyl alcohol

: 100-52-7
benzaldehyde

Conditions

Conditions	Yield
With bis(pyridine)silver(I) permanganate In benzene for 0.5h;	100%
With pyridine chromium peroxide In dichloromethane for 0.5h; Ambient temperature;	100%
With manganese(IV) oxide; Pyridine-2,6-dicarboxylic acid In water; acetonitrile at 20℃; for 20h;	100%

: 286-28-2
cyclohexene sulfide

: 39245-63-1
cis-2-methyl-3-phenyloxaziridine

A: 4143-42-4
(Z)-azomethane

B: 13849-02-0, 84878-02-4, 84878-03-5, 84878-04-6
N,N'-bis(methyl)sulphur di-imide

C: 100-52-7
benzaldehyde

D: 110-83-8
cyclohexene

Conditions

Conditions	Yield
In chloroform Mechanism; Ambient temperature; via thionitrosomethane, CH3NS (also used: other oxaziridines and episulfides);	A n/a B 83% C 100% D 100%

...Expand

: 19202-00-7
(2,3-dihydro-4H-benzo[b][1,4]oxazin-4-yl)(phenyl)methanone

A: 5735-53-5
1,4-benzoxazine

B: 100-52-7
benzaldehyde

Conditions

Conditions	Yield
With sodium bis(2-methoxyethoxy)aluminium dihydride In ethyl acetate; benzene at -40℃;	A 100% B 100%

: 936-51-6
2-phenyl-1,3-dioxolane

: 100-52-7
benzaldehyde

Conditions

Conditions	Yield
1,3-di(NCS)-tetrabutyldistannoxane In diethylene glycol dimethyl ether; water at 100℃; for 2h; Deprotection of acetal;	100%
Tetrabutyl-1,3-diisothiocyanato-distannoxane In diethylene glycol dimethyl ether; water at 100℃; for 2h;	100%
With 4-phenyl-2,2,5,5-tetramethyl-3-imidazolin-1-yloxy-3-oxide; 15-crown-5; KCrO5Cl In acetonitrile at 60℃; for 7h; Product distribution; Further Variations:; Reagents;	100%

: 93-56-1
phenylethane 1,2-diol

: 62820-00-2
4-cyano-N,N-dimethylaniline-N-oxide

A: 50-00-0
formaldehyd

B: 4714-62-9
4-cyano-N-methylaniline

C: 100-52-7
benzaldehyde

D: 1197-19-9
4-cyano-N,N-dimethylaniline

Conditions

Conditions	Yield
With chloro(5,10,15,20-tetraphenylporphyrinato)chromium(III) In acetonitrile for 0.666667h; Rate constant; Ambient temperature; Irradiation; oxygen transfer was investigated, different irradiation time;	A n/a B n/a C 100% D 100%

...Expand

Downstream Products

606-83-7

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Specification

Benzaldehyde(CAS NO.100-52-7)is slightly soluble in water but is miscible in all proportions with alcohol or ether. On standing in air, benzaldehyde oxidizes readily to benzoic acid. Benzaldehyde (CAS NO.100-52-7) is a chemical compound consisting of a benzene ring with an aldehyde substituent. It is the simplest representative of the aromatic aldehydes and one of the most industrially used members of this family of compounds.

Physical properties about Benzaldehyde are: (1)ACD/LogP: 1.452; (2)ACD/LogD (pH 5.5): 1.45; (3)ACD/LogD (pH 7.4): 1.45; (4)ACD/BCF (pH 5.5): 7.48 ; (5)ACD/BCF (pH 7.4): 7.48; (6)ACD/KOC (pH 5.5): 146.93; (7)ACD/KOC (pH 7.4): 146.93; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Index of Refraction: 1.567; (11)Molar Refractivity: 33.006 cm³; (12)Molar Volume: 101.099 cm³; (13)Polarizability: 13.084 10-24cm³; (14)Surface Tension: 38.8059997558594 dyne/cm; (15)Density: 1.05 g/cm³; (16)Flash Point: 62.778 °C; (17)Enthalpy of Vaporization: 41.504 kJ/mol; (18)Boiling Point: 178.749 °C at 760 mmHg; (19)Vapour Pressure: 0.973999977111816 mmHg at 25°C

Preparation of Benzaldehyde: Commercially, Benzaldehyde may be produced

(1) By heating benzal chloride (C₆H₅CHCl₂) with calcium hydroxide:
C₆H₅CHCl₂ + Ca(OH)₂ → C₆H₅CHO + CaO + 2HCl
(2) By heating calcium benzoate and calcium formate:
(C₆H₅COO)₂Ca + (HCOO)₂Ca → 2C₆H₅CHO + 2CaCO₃(3) By boiling glucoside amygdalin of bitter almonds with a dilute acid.

Benzaldehyde is manufactured in two grades, technical and refined. The technical grade is largely used as an intermediate in the synthesis of other chemicals, such as benzyl benzoate, cinnamic aldehyde, and dyes.

Most of the technical grade is made by direct vapor-phase oxidation of toluene, although some is made by chlorinating toluene to benzal chloride, followed by alkaline or acid hydrolysis. For perfume and flavoring use, the refined, chlorine-free grade is required, which is economically produced by the direct vapor-phase oxidation of toluene with air at 500 ℃.
C₆H₅CH₃ + [O] → C₆H₅CH=O

It is claimed that a catalyst mixture of 93% uranium oxide and 7% molybdenum oxide gives relatively high yields. The oxidation is sometimes carried out in the liquid phase by using manganese dioxide/sulfuric acid at 40 ℃.

Uses of Benzaldehyde: Benzaldehyde is used as a flavoring material, in the production of cinnamic acid, in the manufacture of malachite green dye, as an ingredient in pharmaceuticals, and as an intermediate in chemical syntheses.While benzaldehyde is commonly used as a commercial food flavorant (almond flavor) or industrial solvent, it is used chiefly in the synthesis of other organic compounds, ranging from pharmaceuticals to plastic additives. Benzaldehyde is also an important intermediate for the processing of perfume and flavoring compounds and in the preparation of certain aniline dyes.

You can still convert the following datas into molecular structure:
(1)InChI=1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H;
(2)InChIKey=HUMNYLRZRPPJDN-UHFFFAOYSA-N;
(3)Smilesc1(ccccc1)C=O;

The toxiciy data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
guinea pig	LD50	oral	1gm/kg (1000mg/kg)	KIDNEY, URETER, AND BLADDER: URINE VOLUME INCREASED GASTROINTESTINAL: ULCERATION OR BLEEDING FROM SMALL INTESTINE BEHAVIORAL: TREMOR	Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.
mammal (species unspecified)	LD50	oral	2020mg/kg (2020mg/kg)		Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 39(4), Pg. 86, 1974.
mouse	LC	inhalation	> 500mg/m3 (500mg/m3)	SENSE ORGANS AND SPECIAL SENSES: CONJUNCTIVE IRRITATION: EYE LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 18(11), Pg. 40, 1974.
mouse	LD50	intraperitoneal	9mg/kg (9mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES BEHAVIORAL: TREMOR	European Journal of Toxicology and Environmental Hygiene. Vol. 9, Pg. 99, 1976.
mouse	LD50	oral	28mg/kg (28mg/kg)	LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: TREMOR	European Journal of Toxicology and Environmental Hygiene. Vol. 9, Pg. 99, 1976.
rabbit	LD50	subcutaneous	5gm/kg (5000mg/kg)		Food and Cosmetics Toxicology. Vol. 14, Pg. 693, 1976.
rat	LC	inhalation	> 500mg/m3 (500mg/m3)	LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) SENSE ORGANS AND SPECIAL SENSES: CONJUNCTIVE IRRITATION: EYE	Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 18(11), Pg. 40, 1974.
rat	LD50	oral	1300mg/kg (1300mg/kg)	BEHAVIORAL: COMA BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.
rat	LDLo	subcutaneous	5gm/kg (5000mg/kg)	LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION	Archives Internationales de Pharmacodynamie et de Therapie. Vol. 27, Pg. 163, 1922.

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