3-(methylsulfanyl)propanoic acid

• ChemBase ID: 302307
• Molecular Formular: C4H8O2S
• Molecular Mass: 120.17012
• Monoisotopic Mass: 120.0245005
• SMILES: CSCCC(=O)O
• Canonical SMILES: CSCCC(=O)O
• InChI: InChI=1S/C4H8O2S/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
• InChIKey: CAOMCZAIALVUPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)propanoic acid
• IUPAC Traditional name: 3-methylthiopropionic acid
• Synonyms: 3-(Methylthio)propionic acid; 3-(甲基硫代)丙酸

Database IDs

• CAS Number: 646-01-5
• EC Number: 211-460-9
• MDL Number: MFCD00059635
• Beilstein Number: 1743054

CALCULATED PROPERTIES

• Acid pKa: 4.6764345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.04865659
• LogD (pH = 7.4): -1.8264986
• Log P: 0.83479756
• Molar Refractivity: 29.7249 cm^3
• Polarizability: 11.712828 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 16°C
• Boiling Point: 244-247°C
• Flash Point: 104°C(219°F)
• Density: 1.16
• Refractive Index: 1.4885

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: UN3265
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 98%