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CAS No.: | 58511-20-9 |
---|---|
Name: | (4-METHYLBENZYL)THIO]ACETIC ACID |
Article Data: | 3 |
Molecular Structure: | |
Formula: | C10H12O2S |
Molecular Weight: | 196.27 |
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; |
Density: | 1.199 g/cm3 |
Boiling Point: | 340.4 °C at 760 mmHg |
Flash Point: | 159.6 °C |
PSA: | 62.60000 |
LogP: | 2.31280 |
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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