2-[4-(methylsulfanyl)phenyl]acetic acid

• ChemBase ID: 148964
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: CSc1ccc(cc1)CC(=O)O
• Canonical SMILES: CSc1ccc(cc1)CC(=O)O
• InChI: InChI=1S/C9H10O2S/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
• InChIKey: AHMLFHMRRBJCRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(methylsulfanyl)phenyl]acetic acid
• IUPAC Traditional name: [4-(methylsulfanyl)phenyl]acetic acid
• Synonyms: 2-[4-(methylsulfanyl)phenyl]acetic acid; 4-(Methylthio)phenylacetic acid; 4-(甲硫基)苯醋酸; 4-(甲硫基)苯乙酸

Database IDs

• CAS Number: 16188-55-9
• MDL Number: MFCD00192325
• PubChem SID: 24864678; 162243134
• PubChem CID: 4983912

CALCULATED PROPERTIES

• Acid pKa: 4.2734194
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9897479
• LogD (pH = 7.4): -0.74297357
• Log P: 2.2392113
• Molar Refractivity: 50.1245 cm^3
• Polarizability: 19.401915 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 98°C; 97-98 °C(lit.); 98-102°C
• Hydrophobicity(logP): 1.973

Safety Information

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

Product Information

• Purity: 95%; 97%; 99%
• Linear Formula: CH3SC6H4CH2CO2H

DETAILS

Sigma Aldrich - 396591

Packaging
1, 5 g in glass bottle