methyl 3-[(furan-2-ylmethyl)sulfanyl]propanoate

• ChemBase ID: 296931
• Molecular Formular: C9H12O3S
• Molecular Mass: 200.25478
• Monoisotopic Mass: 200.05071524
• SMILES: COC(=O)CCSCc1ccco1
• Canonical SMILES: COC(=O)CCSCc1ccco1
• InChI: InChI=1S/C9H12O3S/c1-11-9(10)4-6-13-7-8-3-2-5-12-8/h2-3,5H,4,6-7H2,1H3
• InChIKey: MXXNUXUTQGTBGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(furan-2-ylmethyl)sulfanyl]propanoate
• IUPAC Traditional name: methyl 3-[(furan-2-ylmethyl)sulfanyl]propanoate
• Synonyms: 3-(Furfurylthio)propionic acid methyl ester; Methyl 3-(furfurylthio)propionate; 3-(糠基硫代)丙酸甲酯

Database IDs

• CAS Number: 94278-26-9
• EC Number: 304-715-1
• MDL Number: MFCD00053109
• PubChem SID: 180682462
• PubChem CID: 15225386

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.505726
• LogD (pH = 7.4): 1.505726
• Log P: 1.505726
• Molar Refractivity: 51.7007 cm^3
• Polarizability: 20.25548 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114-116°C/1.12mm
• Flash Point: 92°C(198°F)
• Density: 1.163
• Refractive Index: 1.5120

Safety Information

• TSCA Listed: 否
• GHS Hazard statements: H227
• GHS Precautionary statements: P210-P280-P370+P378A-P403+P235-P501A

Product Information

• Purity: 98%