The Benzoic acid,2-[(phenylthio)methyl]-, with CAS registry number 1699-03-2, has the systematic name of 2-[(phenylsulfanyl)methyl]benzoic acid. This chemical is a kind of off-white powder. And the chemical formula of this chemical is C₁₄H₁₂O₂S. What's more, its EINECS is 216-922-3.

Physical properties of Benzoic acid,2-[(phenylthio)methyl]-: (1)ACD/LogP: 3.47; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.83; (4)ACD/LogD (pH 7.4): 0.47; (5)ACD/BCF (pH 5.5): 5.8; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 41.74; (8)ACD/KOC (pH 7.4): 1.83; (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)Density: 1.27 g/cm³; (19)Flash Point: 206 °C; (20)Enthalpy of Vaporization: 70.67 kJ/mol; (21)Boiling Point: 417 °C at 760 mmHg; (22)Vapour Pressure: 1.06E-07 mmHg at 25°C.

Preparation: this chemical can be prepared by 3H-isobenzofuran-1-one and benzenethiol; sodium salt. The yield is about 65%.

Uses of Benzoic acid,2-[(phenylthio)methyl]-: it can be used to produce 6H-dibenzo[b,e]thiepin-11-one. This reaction will need reagent polyphosphoric acid. The reaction time is 4 hour(s) with reaction temperature of 100 ℃. The yield is about 76%.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1c(cccc1)CSc2ccccc2
(2)InChI: InChI=1/C14H12O2S/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)
(3)InChIKey: QXPRAGVOCILNHG-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C14H12O2S/c15-14(16)13-9-5-4-6-11(13)10-17-12-7-2-1-3-8-12/h1-9H,10H2,(H,15,16)
(5)Std. InChIKey: QXPRAGVOCILNHG-UHFFFAOYSA-N