1-bromo-3-isocyanatobenzene

• ChemBase ID: 27628
• Molecular Formular: C7H4BrNO
• Molecular Mass: 198.01676
• Monoisotopic Mass: 196.94762575
• SMILES: C(=Nc1cc(Br)ccc1)=O
• Canonical SMILES: O=C=Nc1cccc(c1)Br
• InChI: InChI=1S/C7H4BrNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
• InChIKey: VQVBCZQTXSHJGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-isocyanatobenzene
• IUPAC Traditional name: 1-bromo-3-isocyanatobenzene
• Synonyms: 1-Bromo-3-isocyanatobenzene

Database IDs

• CAS Number: 23138-55-8
• MDL Number: MFCD00002014
• PubChem SID: 160990935
• PubChem CID: 141001

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.651554
• LogD (pH = 7.4): 2.651554
• Log P: 2.651554
• Molar Refractivity: 42.7528 cm^3
• Polarizability: 15.539389 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false