2-[2-(Phenylthio)phenyl]acetic acid supplier

Name
2-[2-(PHENYLTHIO)PHENYL]ACETIC ACID
EINECS
CAS No. 1527-17-9
Article Data7
CAS DataBase
Density 1.276 g/cm³
Solubility
Melting Point 116℃
Formula C₁₄H₁₂O₂S
Boiling Point 396.283 °C at 760 mmHg
Molecular Weight 244.314
Flash Point 193.465 °C
Transport Information
Appearance
Safety
Risk Codes Xi:Irritant;
Molecular Structure
Hazard Symbols Xi
Synonyms Aceticacid, [o-(phenylthio)phenyl]- (7CI,8CI);2-(Phenylthio)phenylacetic acid;
PSA 62.60000
LogP 3.46490

2-[2-(Phenylthio)phenyl]acetic acid Specification

The 2-[2-(Phenylthio)phenyl]acetic acid with the CAS number 1527-17-9 is also called Benzeneacetic acid,2-(phenylthio)-. Its molecular formula is C₁₄H₁₂O₂S. The classification code is Drug / Therapeutic Agent. This chemical is irritant. While using this chemical, you should be very cautious.

The properties of the 2-[2-(Phenylthio)phenyl]acetic acid are: (1)ACD/LogP: 3.74; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.35; (4)ACD/LogD (pH 7.4): 0.59; (5)ACD/BCF (pH 5.5): 16.88; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 106.5; (8)ACD/KOC (pH 7.4): 1.85; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 51.6 Å²; (13)Index of Refraction: 1.656; (14)Molar Refractivity: 70.38 cm³; (15)Molar Volume: 191.4 cm³; (16)Polarizability: 27.9×10^-24cm³; (17)Surface Tension: 58.9 dyne/cm; (18)Enthalpy of Vaporization: 68.19 kJ/mol; (19)Vapour Pressure: 5.43×10^-7 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)Cc2ccccc2Sc1ccccc1
(2)InChI: InChI=1/C14H12O2S/c15-14(16)10-11-6-4-5-9-13(11)17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)
(3)InChIKey: JMIYLNQBNSEKAO-UHFFFAOYAI

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LDLo	intraperitoneal	1gm/kg (1000mg/kg)		Journal of Medicinal Chemistry. Vol. 19, Pg. 798, 1976.

Product Name

2-[2-(PHENYLTHIO)PHENYL]ACETIC ACID

2-[2-(Phenylthio)phenyl]acetic acid Specification

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