methyl 2-isocyanatobenzoate

• ChemBase ID: 27619
• Molecular Formular: C9H7NO3
• Molecular Mass: 177.15678
• Monoisotopic Mass: 177.04259309
• SMILES: c1(C(=O)OC)c(N=C=O)cccc1
• Canonical SMILES: O=C=Nc1ccccc1C(=O)OC
• InChI: InChI=1S/C9H7NO3/c1-13-9(12)7-4-2-3-5-8(7)10-6-11/h2-5H,1H3
• InChIKey: ATFKBWNEVZUSKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-isocyanatobenzoate
• IUPAC Traditional name: methyl 2-isocyanatobenzoate
• Synonyms: Methyl 2-isocyanatobenzoate

Database IDs

• CAS Number: 1793-07-3
• MDL Number: MFCD00013848
• PubChem SID: 160990926
• PubChem CID: 519494

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8862784
• LogD (pH = 7.4): 1.8862784
• Log P: 1.8862784
• Molar Refractivity: 47.1553 cm^3
• Polarizability: 17.104137 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: TOXIC
• TSCA Listed: false