2-bromo-4-isocyanato-1-methoxybenzene

• ChemBase ID: 271040
• Molecular Formular: C8H6BrNO2
• Molecular Mass: 228.04274
• Monoisotopic Mass: 226.95819044
• SMILES: C(=Nc1cc(c(cc1)OC)Br)=O
• Canonical SMILES: O=C=Nc1ccc(c(c1)Br)OC
• InChI: InChI=1S/C8H6BrNO2/c1-12-8-3-2-6(10-5-11)4-7(8)9/h2-4H,1H3
• InChIKey: KTFUODBECRKEIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-isocyanato-1-methoxybenzene
• IUPAC Traditional name: 2-bromo-4-isocyanato-1-methoxybenzene
• Synonyms: 2-bromo-4-isocyanato-1-methoxybenzene

Database IDs

• MDL Number: MFCD12780003
• PubChem SID: 164326950
• PubChem CID: 50989180

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.493883
• LogD (pH = 7.4): 2.493883
• Log P: 2.493883
• Molar Refractivity: 49.216 cm^3
• Polarizability: 18.110252 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.147

Product Information

• Purity: 95%