2-[3-(methylsulfanyl)phenyl]acetic acid

• ChemBase ID: 87631
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: OC(=O)Cc1cc(ccc1)SC
• Canonical SMILES: CSc1cccc(c1)CC(=O)O
• InChI: InChI=1S/C9H10O2S/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: AKYCOAMUNLESIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(methylsulfanyl)phenyl]acetic acid
• IUPAC Traditional name: [3-(methylsulfanyl)phenyl]acetic acid
• Synonyms: 3-(Methylmercapto)phenylacetic acid; 3-(Methylsulphanyl)phenylacetic acid; 3-(Carboxymethyl)thioanisole; 3-(Methylthio)phenylacetic acid; 3-(Methylthio)phenylacetic acid; 3-(Methylthio)phenyl acetic acid; 3-(硫代甲基)苯醋酸; 3-(甲硫基)苯乙酸

Database IDs

• CAS Number: 18698-73-2
• MDL Number: MFCD03701554
• PubChem SID: 24880107; 162074671
• PubChem CID: 2737461

CALCULATED PROPERTIES

• Acid pKa: 4.2736597
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9899739
• LogD (pH = 7.4): -0.74280125
• Log P: 2.2392113
• Molar Refractivity: 50.1245 cm^3
• Polarizability: 19.402052 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-81 °C(lit.); 77-81°C; 77-81°C

Safety Information

• Storage Warning: Irritant/Keep Cold
• 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%
• Linear Formula: CH3SC6H4CH2CO2H

DETAILS

Sigma Aldrich - 563528

Packaging
1 g in glass bottle