2-(methylsulfanyl)benzoic acid

• ChemBase ID: 9786
• Molecular Formular: C8H8O2S
• Molecular Mass: 168.21292
• Monoisotopic Mass: 168.0245005
• SMILES: c1ccc(c(c1)C(=O)O)SC
• Canonical SMILES: CSc1ccccc1C(=O)O
• InChI: InChI=1S/C8H8O2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
• InChIKey: LWJQGKJCZOGGPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)benzoic acid
• IUPAC Traditional name: benzoic acid, o-(methylthio)-
• Synonyms: 2-(Methylthio)benzoic acid; 2-(Methylthio)benzoic acid; 2-(Methylmercapto)benzoic acid; 2-(methylsulfanyl)benzoic acid; 2-(甲硫基)苯甲酸; 2-(甲基硫代)苯甲酸

Database IDs

• CAS Number: 3724-10-5
• MDL Number: MFCD00029934
• PubChem SID: 160973093; 24874299
• PubChem CID: 19498

CALCULATED PROPERTIES

• Acid pKa: 3.423029
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19350934
• LogD (pH = 7.4): -1.1379329
• Log P: 2.2590458
• Molar Refractivity: 46.0731 cm^3
• Polarizability: 17.54413 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C; 166-168°C; 169-173 °C(lit.); 170-173°C
• Hydrophobicity(logP): 1.808

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 97%; 98+%
• Linear Formula: CH3SC6H4CO2H

DETAILS

Sigma Aldrich - 523127

Packaging
5 g in glass bottle