2-[(4-methylphenyl)sulfanyl]acetic acid

• ChemBase ID: 88848
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: S(c1ccc(cc1)C)CC(=O)O
• Canonical SMILES: OC(=O)CSc1ccc(cc1)C
• InChI: InChI=1S/C9H10O2S/c1-7-2-4-8(5-3-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: XCRDQVBOVYWDPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methylphenyl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-methylphenyl)sulfanyl]acetic acid
• Synonyms: 2-(p-Tolylthio)acetic acid; 4-Methylphenylthio acetic acid; 4-Methylphenylthioacetic acid; [(4-Methylphenyl)sulphanyl]acetic acid; 4-[(Carboxymethyl)sulphanyl]toluene; [(4-Methylphenyl)thio]acetic acid 98%; [(4-methylphenyl)thio]acetic acid; 2-[(4-methylphenyl)sulfanyl]acetic acid; 2-(对甲苯基硫)乙酸; 4-甲基苯硫基乙酸; 4-甲基苯基硫代乙酸

Database IDs

• CAS Number: 3996-29-0
• MDL Number: MFCD00034675
• PubChem SID: 162075746; 24879678
• PubChem CID: 59545

CALCULATED PROPERTIES

• Acid pKa: 4.262738
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0220345
• LogD (pH = 7.4): -0.7082704
• Log P: 2.2815337
• Molar Refractivity: 50.0903 cm^3
• Polarizability: 19.330494 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-83 °C(lit.)
• Partition Coefficient: 2.301
• Hydrophobicity(logP): 2.383

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 97%
• Linear Formula: CH3C6H4SCH2CO2H

DETAILS

Sigma Aldrich - 557544

Packaging
25 g in glass bottle