methyl 2-[(furan-2-ylmethyl)sulfanyl]acetate

• ChemBase ID: 295853
• Molecular Formular: C8H10O3S
• Molecular Mass: 186.2282
• Monoisotopic Mass: 186.03506518
• SMILES: COC(=O)CSCc1ccco1
• Canonical SMILES: COC(=O)CSCc1ccco1
• InChI: InChI=1S/C8H10O3S/c1-10-8(9)6-12-5-7-3-2-4-11-7/h2-4H,5-6H2,1H3
• InChIKey: XPVNCXPHDABNLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(furan-2-ylmethyl)sulfanyl]acetate
• IUPAC Traditional name: methyl 2-[(furan-2-ylmethyl)sulfanyl]acetate
• Synonyms: (2-Furfurylthio)acetic acid methyl ester; Methyl (2-furfurylthio)acetate; 2-糠基硫代乙酸甲酯

Database IDs

• CAS Number: 108499-33-8
• MDL Number: MFCD02283460
• PubChem SID: 180681384
• PubChem CID: 7022533

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0611573
• LogD (pH = 7.4): 1.0611573
• Log P: 1.0611573
• Molar Refractivity: 47.0997 cm^3
• Polarizability: 18.42774 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95°C/3mm
• Flash Point: >100°C(212°F)

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%