methyl 3-isocyanatopropanoate

• ChemBase ID: 35260
• Molecular Formular: C5H7NO3
• Molecular Mass: 129.11398
• Monoisotopic Mass: 129.04259309
• SMILES: C(=NCCC(=O)OC)=O
• Canonical SMILES: O=C=NCCC(=O)OC
• InChI: InChI=1S/C5H7NO3/c1-9-5(8)2-3-6-4-7/h2-3H2,1H3
• InChIKey: QLTHBWIACSBXPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-isocyanatopropanoate
• IUPAC Traditional name: methyl 3-isocyanatopropanoate
• Synonyms: Methyl 3-isocyanatopropanoate

Database IDs

• CAS Number: 50835-77-3
• MDL Number: MFCD00797846
• PubChem SID: 160998567
• PubChem CID: 2769480

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.18172944
• LogD (pH = 7.4): -0.18172944
• Log P: -0.18172944
• Molar Refractivity: 28.8913 cm^3
• Polarizability: 11.340778 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT, TOXIC
• TSCA Listed: false