CAS No.2303-01-7,Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[3-methyl- Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	2303-01-7
Name:	Phenol,4,4'-(1,1-dioxido-3H-2,1-benzoxathiol-3-ylidene)bis[3-methyl-
Article Data:	5
Cas Database

Formula:	C₂₁H₁₈O₅S
Molecular Weight:	382.437
Synonyms:	Phenol,4,4'-(3H-2,1-benzoxathiol-3-ylidene)bis[3-methyl-, S,S-dioxide;m-Cresol purple(6CI);m-Cresol, 4,4'-(3H-2,1-benzoxathiol-3-ylidene)di-, S,S-dioxide (8CI);o-Toluenesulfonic acid, a-hydroxy-a,a-bis(4-hydroxy-o-tolyl)-, g-sultone (7CI);Cresol purple;Metacresol Purple;NSC9607;m-Cresolsulfonephthalein;
EINECS:	218-960-6
Density:	1.37 g/cm³
Melting Point:	>250°C
Boiling Point:	577.5 °C at 760 mmHg
Flash Point:	303 °C
Solubility:	Soluble in water and sodium hydroxide solution. Slightly soluble in alcohol.
Appearance:	green crystalline powder
Hazard Symbols:	N/A
Risk Codes:	N/A
Safety:	24/25
Transport Information:	N/A
PSA:	92.21000
LogP:	4.80620

Synthetic route

: 108-39-4
3-methyl-phenol

: 81-07-2
saccharin

: 2303-01-7
m-cresol purple

Conditions

Conditions	Yield
With sulfuric acid at 110℃; for 4h; Neat (no solvent);	34%

: 81-08-3
2-sulfobenzoic acid cyclic anhydride

: 108-39-4
3-methyl-phenol

: 2303-01-7
m-cresol purple

Conditions

Conditions	Yield
for 0.00277778h; Microwave irradiation;	15%
at 106℃;
With zinc(II) chloride at 105 - 110℃;
at 106℃;

: 34684-21-4
2-chlorosulfonylbenzoyl chloride

: 108-39-4
3-methyl-phenol

: 2303-01-7
m-cresol purple

Conditions

Conditions	Yield
With zinc(II) chloride at 105 - 110℃;

: 2303-01-7
m-cresol purple

sodium hydroxide: sodium hydroxide

: 578-39-2
4-hydroxy-2-methylbenzoic acid

Conditions

Conditions	Yield
beim Schmelzen;

Raw Materials

81-07-2

34684-21-4

108-39-4

81-08-3

Downstream Products

578-39-2

Total:69 Page 1 of 2 1 2 Next>>

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Specification

The Cresol Purple, with the cas registry number 2303-01-7, has the systematic name of 2-[(Z)-(4-hydroxy-2-methylphenyl)(2-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]benzenesulfonic acid. It is a kind of green stable crystalline powder and incompatible with strong oxidizing agents. Its product categories are various, including Organics; Analytical Chemistry; Indicator (pH); pH Indicators. When you are dealing with this chemical, be careful not to contact with eyes and skin.

The characteristics of this chemical are as followings: (1)ACD/LogP: 2.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.51; (4)ACD/LogD (pH 7.4): -0.51; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 78.05 Å²; (13)Index of Refraction: 1.652; (14)Molar Refractivity: 102.12 cm³; (15)Molar Volume: 279.2 cm³; (16)Polarizability: 40.48×10^-24cm³; (17)Surface Tension: 58.9 dyne/cm; (18)Density: 1.369 g/cm³.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C/3/C=C\C(=C(/c1ccc(O)cc1C)c2ccccc2S(=O)(=O)O)\C(=C\3)C
(2)InChI: InChI=1/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26/h3-12,22H,1-2H3,(H,24,25,26)/b21-18-
(3)InChIKey: APQRURLENAYZRH-UZYVYHOEBT