Basic Information | Post buying leads | Suppliers | Cas Database |
Name |
2-[2-(Phenylthio)phenyl]acetic acid |
EINECS | N/A |
CAS No. | 1527-17-9 | Density | 1.276 g/cm3 |
PSA | 62.60000 | LogP | 3.46490 |
Solubility | N/A | Melting Point |
116℃ |
Formula | C14H12O2S | Boiling Point | 396.283 °C at 760 mmHg |
Molecular Weight | 244.314 | Flash Point | 193.465 °C |
Transport Information | N/A | Appearance | N/A |
Safety | Risk Codes |
Xi:Irritant; |
|
Molecular Structure | Hazard Symbols | Xi | |
Synonyms |
Aceticacid, [o-(phenylthio)phenyl]- (7CI,8CI);2-(Phenylthio)phenylacetic acid; |
Article Data | 7 |
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. |