4-(methylsulfanyl)benzoic acid

• ChemBase ID: 75372
• Molecular Formular: C8H8O2S
• Molecular Mass: 168.21292
• Monoisotopic Mass: 168.0245005
• SMILES: S(c1ccc(cc1)C(=O)O)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C8H8O2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)
• InChIKey: KWHCPERWLHBLOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)benzoic acid
• IUPAC Traditional name: P-methiobenzoic acid
• Synonyms: 4-(Methylthio)benzoic acid; 4-(Methylmercapto)benzoic acid; 4-(Methylthio)benzoic acid; 4-(methylsulfanyl)benzoic acid; 4-(甲基巯基)苯甲酸; 4-(甲硫基)苯甲酸; 4-(甲基硫代)苯甲酸

Database IDs

• CAS Number: 13205-48-6
• EC Number: 236-171-5
• MDL Number: MFCD00002555
• Beilstein Number: 2082809
• PubChem SID: 162040290; 24848733
• PubChem CID: 83230

CALCULATED PROPERTIES

• Acid pKa: 4.108214
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.85313964
• LogD (pH = 7.4): -0.8347119
• Log P: 2.2590458
• Molar Refractivity: 46.0731 cm^3
• Polarizability: 17.539352 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-196 °C(lit.); 193-196°C
• Hydrophobicity(logP): 2.508

Safety Information

• 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: 95%; 97%
• Linear Formula: CH3SC6H4CO2H

DETAILS

Sigma Aldrich - 145521

Packaging
1, 5 g in glass bottle
25 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 145521.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.