2-bromo-5-isocyanato-1,3-dimethoxybenzene

• ChemBase ID: 279572
• Molecular Formular: C9H8BrNO3
• Molecular Mass: 258.06872
• Monoisotopic Mass: 256.96875512
• SMILES: c1(c(cc(cc1OC)N=C=O)OC)Br
• Canonical SMILES: COc1cc(N=C=O)cc(c1Br)OC
• InChI: InChI=1S/C9H8BrNO3/c1-13-7-3-6(11-5-12)4-8(14-2)9(7)10/h3-4H,1-2H3
• InChIKey: NSCXWJUDBVDLLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-isocyanato-1,3-dimethoxybenzene
• IUPAC Traditional name: 2-bromo-5-isocyanato-1,3-dimethoxybenzene
• Synonyms: 2-bromo-5-isocyanato-1,3-dimethoxybenzene

Database IDs

• MDL Number: MFCD08444555
• PubChem SID: 164335482
• PubChem CID: 16228039

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3362114
• LogD (pH = 7.4): 2.3362114
• Log P: 2.3362114
• Molar Refractivity: 55.6792 cm^3
• Polarizability: 20.682861 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.937

Product Information

• Purity: 95%