1-iodo-4-isocyanatobenzene

• ChemBase ID: 110749
• Molecular Formular: C7H4INO
• Molecular Mass: 245.01723
• Monoisotopic Mass: 244.93376175
• SMILES: Ic1ccc(cc1)N=C=O
• Canonical SMILES: O=C=Nc1ccc(cc1)I
• InChI: InChI=1S/C7H4INO/c8-6-1-3-7(4-2-6)9-5-10/h1-4H
• InChIKey: KVMKUTIUJGYHBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-iodo-4-isocyanatobenzene
• IUPAC Traditional name: 1-iodo-4-isocyanatobenzene
• Synonyms: 4-IODOPHENYL ISOCYANATE

Database IDs

• CAS Number: 15845-62-2
• PubChem SID: 162096936
• PubChem CID: 3399787

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.811746
• LogD (pH = 7.4): 2.811746
• Log P: 2.811746
• Molar Refractivity: 48.4925 cm^3
• Polarizability: 17.90919 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47°C

Safety Information

• European Hazard Symbols: Toxic (T)
• Risk Statements: R:25
• Safety Statements: S:28-36/37/39-45-53

DETAILS

MP Biomedicals - 05216184

MP Biomedicals Rare Chemical collection