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Acetic acid,2-[(4-hydroxyphenyl)thio]- (42580-38-1)

Identification
Name:Acetic acid,2-[(4-hydroxyphenyl)thio]-
Synonyms:Aceticacid, (p-hydroxyphenylthio)- (6CI);Acetic acid, [(4-hydroxyphenyl)thio]-(9CI);(4-Hydroxyphenyl)thioglycolic acid;NSC 125981;
CAS:42580-38-1
Molecular Formula: C8H8O3S
Molecular Weight: 184.2123
InChI: InChI=1/C8H8O3S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11)
Molecular Structure: (C8H8O3S) Aceticacid, (p-hydroxyphenylthio)- (6CI);Acetic acid, [(4-hydroxyphenyl)thio]-(9CI);(4-Hydroxyphenyl...
Properties
Flash Point: 193.1°C
Boiling Point: 395.8°Cat760mmHg
Density:1.42g/cm3
Refractive index:1.653
Specification:

The 2-(4-Hydroxyphenyl)sulfanylacetic acid with cas registry number of 42580-38-1, has the systematic name of [(4-hydroxyphenyl)sulfanyl]acetic acid. And its IUPAC name is 2-(4-hydroxyphenyl)sulfanylacetic acid.

Physical properties about this chemical are: (1)ACD/LogP: 0.98; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1.32; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 3; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 4; (10)Polar Surface Area: 60.83 Å2; (11)Index of Refraction: 1.653; (12)Molar Refractivity: 47.2 cm3; (13)Molar Volume: 128.8 cm3; (14)Polarizability: 18.71×10-24cm3; (15)Surface Tension: 70.5 dyne/cm; (16)Enthalpy of Vaporization: 68.13 kJ/mol; (17)Vapour Pressure: 5.66E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)CSc1ccc(O)cc1;
(2)InChI: InChI=1/C8H8O3S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11);
(3)InChIKey: CZIOGAKNVFXOLU-UHFFFAOYAD;
(4)Std. InChI: InChI=1S/C8H8O3S/c9-6-1-3-7(4-2-6)12-5-8(10)11/h1-4,9H,5H2,(H,10,11);
(5)Std. InChIKey: CZIOGAKNVFXOLU-UHFFFAOYSA-N

Flash Point: 193.1°C
Safety Data
 

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