Acetic acid,2-[[(4-methylphenyl)methyl]thio]- supplier

Name
(4-METHYLBENZYL)THIO]ACETIC ACID
EINECS
CAS No. 58511-20-9
Article Data3
CAS DataBase
Density 1.199 g/cm³
Solubility
Melting Point
Formula C₁₀H₁₂O₂S
Boiling Point 340.4 °C at 760 mmHg
Molecular Weight 196.27
Flash Point 159.6 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Aceticacid, [(p-methylbenzyl)thio]- (7CI);Acetic acid,[[(4-methylphenyl)methyl]thio]- (9CI);S-(4-Methylbenzyl)mercaptoacetic acid;[(4-Methylbenzyl)sulfanyl]acetic acid;[(4-Methylbenzyl)thio]acetic acid;2-[(4-Methylphenyl)methylthio]acetic acid;ZINC00266724;CID3621163;2-[(4-Methylphenyl)methylsulfanyl]acetate;
PSA 62.60000
LogP 2.31280

Acetic acid,2-[[(4-methylphenyl)methyl]thio]- Specification

The Acetic acid,2-[[(4-methylphenyl)methyl]thio]- with CAS registry number of 58511-20-9 is also known as [(4-Methylbenzyl)sulfanyl]acetic acid. The IUPAC name is 2-[(4-Methylphenyl)methylsulfanyl]acetate. In addition, the formula is C₁₀H₁₂O₂S and the molecular weight is 196.27.

Physical properties about Acetic acid,2-[[(4-methylphenyl)methyl]thio]- are: (1)ACD/LogP: 2.56; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.83; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 11.03; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 51.6Å²; (12)Index of Refraction: 1.584; (13)Molar Refractivity: 54.82 cm³; (14)Molar Volume: 163.6 cm³; (15)Polarizability: 21.73×10^-24cm³; (16)Surface Tension: 49.3 dyne/cm; (17)Density: 1.199 g/cm³; (18)Flash Point: 159.6 °C; (19)Enthalpy of Vaporization: 61.63 kJ/mol; (20)Boiling Point: 340.4 °C at 760 mmHg; (21)Vapour Pressure: 3.34E-05 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
1. SMILES: O=C(O)CSCc1ccc(cc1)C
2. InChI: InChI=1/C10H12O2S/c1-8-2-4-9(5-3-8)6-13-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
3. InChIKey: UOIMPBCYXTWNOF-UHFFFAOYAL
4. Std. InChI: InChI=1S/C10H12O2S/c1-8-2-4-9(5-3-8)6-13-7-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
5. Std. InChIKey: UOIMPBCYXTWNOF-UHFFFAOYSA-N

Product Name

(4-METHYLBENZYL)THIO]ACETIC ACID

Acetic acid,2-[[(4-methylphenyl)methyl]thio]- Specification

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