methyl 2-(phenylsulfanyl)acetate

• ChemBase ID: 87010
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: S(c1ccccc1)CC(=O)OC
• Canonical SMILES: COC(=O)CSc1ccccc1
• InChI: InChI=1S/C9H10O2S/c1-11-9(10)7-12-8-5-3-2-4-6-8/h2-6H,7H2,1H3
• InChIKey: MUNSXQQODXYRKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(phenylsulfanyl)acetate
• IUPAC Traditional name: methyl 2-(phenylsulfanyl)acetate
• Synonyms: Methyl (phenylmercapto)acetate; (Phenylthio)acetic acid methyl ester; Methyl (phenylthio)acetate; methyl 2-(phenylthio)acetate; 苯基硫代乙酸甲酯

Database IDs

• CAS Number: 17277-58-6
• MDL Number: MFCD00039805
• Beilstein Number: 2047554
• PubChem SID: 162074126
• PubChem CID: 123375

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9140065
• LogD (pH = 7.4): 1.9140065
• Log P: 1.9140065
• Molar Refractivity: 49.8182 cm^3
• Polarizability: 19.66045 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 104-105°C/4mm
• Flash Point: >110°C(230°F)
• Density: 1.170
• Refractive Index: 1.5590

Safety Information

• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: 97%; 99%