4-bromo-2-fluoro-1-(2-isocyanatoethyl)benzene

• ChemBase ID: 237338
• Molecular Formular: C9H7BrFNO
• Molecular Mass: 244.0603832
• Monoisotopic Mass: 242.96950407
• SMILES: C(=NCCc1c(cc(cc1)Br)F)=O
• Canonical SMILES: O=C=NCCc1ccc(cc1F)Br
• InChI: InChI=1S/C9H7BrFNO/c10-8-2-1-7(9(11)5-8)3-4-12-6-13/h1-2,5H,3-4H2
• InChIKey: VCBICGUUADFYNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-fluoro-1-(2-isocyanatoethyl)benzene
• IUPAC Traditional name: 4-bromo-2-fluoro-1-(2-isocyanatoethyl)benzene
• Synonyms: 4-bromo-2-fluoro-1-(2-isocyanatoethyl)benzene

Database IDs

• MDL Number: MFCD22369935
• PubChem SID: 164293248
• PubChem CID: 71755912

CALCULATED PROPERTIES

• Acid pKa: 19.990147
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8819695
• LogD (pH = 7.4): 2.8819695
• Log P: 2.8819695
• Molar Refractivity: 50.545 cm^3
• Polarizability: 18.952932 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.499

Product Information

• Purity: 95%