1-bromo-4-(2-isocyanatopropyl)benzene

• ChemBase ID: 245207
• Molecular Formular: C10H10BrNO
• Molecular Mass: 240.0965
• Monoisotopic Mass: 238.99457595
• SMILES: C(=NC(Cc1ccc(Br)cc1)C)=O
• Canonical SMILES: CC(Cc1ccc(cc1)Br)N=C=O
• InChI: InChI=1S/C10H10BrNO/c1-8(12-7-13)6-9-2-4-10(11)5-3-9/h2-5,8H,6H2,1H3
• InChIKey: AWXDJSIOMUEASQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11612998
• PubChem SID: 164301117
• PubChem CID: 71683639

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1558425
• LogD (pH = 7.4): 3.1558425
• Log P: 3.1558425
• Molar Refractivity: 54.7474 cm^3
• Polarizability: 20.916359 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.665

Product Information

• Purity: 95%