2-(benzylsulfanyl)acetic acid

• ChemBase ID: 37611
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: C(=O)(O)CSCc1ccccc1
• Canonical SMILES: OC(=O)CSCc1ccccc1
• InChI: InChI=1S/C9H10O2S/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
• InChIKey: AWLVTQRRKPBQEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)acetic acid
• IUPAC Traditional name: S-benzylmercaptoacetic acid
• Synonyms: S-BENZYLTHIOGLYCOLIC ACID; (Benzylthio)acetic acid; Benzylmercaptoacetic acid; S-Benzylthioglycolic acid; 2-(benzylthio)acetic acid; (Benzylthio)acetic acid; S-Benzylthioglycolic acid; (Benzylthio)acetic acid; 2-(benzylsulfanyl)acetic acid; (苯甲基硫)乙酸; 苄硫基乙酸; S-苄基巯基乙酸; (苯甲基硫)乙酸

Database IDs

• CAS Number: 103-46-8
• EC Number: 203-114-0
• MDL Number: MFCD00004358
• Beilstein Number: 2047546
• PubChem SID: 161000918; 24891690
• PubChem CID: 66897

CALCULATED PROPERTIES

• Acid pKa: 4.4012623
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.88050556
• LogD (pH = 7.4): -0.8761049
• Log P: 2.010924
• Molar Refractivity: 49.7857 cm^3
• Polarizability: 19.426394 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 63°C; 59-63 °C(lit.); 60-63°C
• Boiling Point: 204°C/27mm
• Hydrophobicity(logP): 2.033

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; 是
• 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: C6H5CH2SCH2CO2H

DETAILS

Sigma Aldrich - B32203

Packaging
5 g in glass bottle