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67003-48-9

Basic Information
CAS No.: 67003-48-9
Name: 4-[(METHYLTHIO)METHYL]BENZOIC ACID
Molecular Structure:
Molecular Structure of 67003-48-9 (4-[(METHYLTHIO)METHYL]BENZOIC ACID)
Formula: C9H10O2S
Molecular Weight: 182.243
Synonyms: 4-[(Methylsulfanyl)methyl]benzoic acid;
Density: 1.225 g/cm3
Boiling Point: 327.8 °C at 760 mmHg
Flash Point: 152.1 °C
PSA: 62.60000
LogP: 2.24780
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Specification

The Benzoic acid,4-[(methylthio)methyl]- has the CAS registry number 67003-48-9. This chemical's molecular formula is C9H10O2S and molecular weight is 182.24. What's more, its systematic name is 4-[(Methylsulfanyl)methyl]benzoic acid.

Physical properties of Benzoic acid,4-[(methylthio)methyl]- are: (1)ACD/LogP: 2.24; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.92; (4)ACD/LogD (pH 7.4): -0.64; (5)ACD/BCF (pH 5.5): 1.43; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 18.97; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 51.6 Å2; (13)Index of Refraction: 1.597; (14)Molar Refractivity: 50.72 cm3; (15)Molar Volume: 148.7 cm3; (16)Polarizability: 20.11×10-24 cm3; (17)Surface Tension: 50.5 dyne/cm; (18)Density: 1.225 g/cm3; (19)Flash Point: 152.1 °C; (20)Enthalpy of Vaporization: 60.19 kJ/mol; (21)Boiling Point: 327.8 °C at 760 mmHg; (22)Vapour Pressure: 7.96E-05 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)c1ccc(cc1)CSC
(2)InChI: InChI=1/C9H10O2S/c1-12-6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3,(H,10,11)
(3)InChIKey: RRZKHKRMPGMOFO-UHFFFAOYSA-N