3-(methylsulfanyl)benzoic acid

• ChemBase ID: 92590
• Molecular Formular: C8H8O2S
• Molecular Mass: 168.21292
• Monoisotopic Mass: 168.0245005
• SMILES: O=C(c1cc(ccc1)SC)O
• Canonical SMILES: CSc1cccc(c1)C(=O)O
• InChI: InChI=1S/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
• InChIKey: PZGADOOBMVLBJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)benzoic acid
• IUPAC Traditional name: 3-(methylsulfanyl)benzoic acid
• Synonyms: 3-(Methylsulphanyl)benzoic acid; 3-Carboxythioanisole; 3-(Methylthio)benzoic acid 98+%; 3-(Methylthio)benzoic acid; 3-(硫代甲基)苯甲酸; 3-(甲硫基)苯甲酸

Database IDs

• CAS Number: 825-99-0
• MDL Number: MFCD00156993
• PubChem SID: 162079288; 24880106
• PubChem CID: 220329

CALCULATED PROPERTIES

• Acid pKa: 3.9527984
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.70419705
• LogD (pH = 7.4): -0.92646885
• Log P: 2.2590458
• Molar Refractivity: 46.0731 cm^3
• Polarizability: 17.538486 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 126-130 °C(lit.); 126-130°C; 126-130°C

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: 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: 97%
• Linear Formula: CH3SC6H4CO2H

DETAILS

Sigma Aldrich - 563501

Packaging
1, 5 g in glass bottle