1-chloro-4-(isocyanatomethyl)benzene

• ChemBase ID: 117896
• Molecular Formular: C8H6ClNO
• Molecular Mass: 167.59234
• Monoisotopic Mass: 167.0137915
• SMILES: C(=NCc1ccc(Cl)cc1)=O
• Canonical SMILES: O=C=NCc1ccc(cc1)Cl
• InChI: InChI=1S/C8H6ClNO/c9-8-3-1-7(2-4-8)5-10-6-11/h1-4H,5H2
• InChIKey: OAXSVEFCBLZGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(isocyanatomethyl)benzene
• IUPAC Traditional name: 1-chloro-4-(isocyanatomethyl)benzene
• Synonyms: 1-chloro-4-(isocyanatomethyl)benzene

Database IDs

• CAS Number: 30280-44-5
• MDL Number: MFCD04039910
• PubChem SID: 162089420
• PubChem CID: 3372379

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2858982
• LogD (pH = 7.4): 2.2858982
• Log P: 2.2858982
• Molar Refractivity: 42.7556 cm^3
• Polarizability: 16.385197 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.9

Product Information

• Purity: 95+%