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

• ChemBase ID: 241117
• Molecular Formular: C9H7BrClNO
• Molecular Mass: 260.51498
• Monoisotopic Mass: 258.93995353
• SMILES: C(=NCCc1c(ccc(c1)Cl)Br)=O
• Canonical SMILES: Clc1cc(CCN=C=O)c(cc1)Br
• InChI: InChI=1S/C9H7BrClNO/c10-9-2-1-8(11)5-7(9)3-4-12-6-13/h1-2,5H,3-4H2
• InChIKey: YJAXYBSXZPXSFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22421817
• PubChem SID: 164297027
• PubChem CID: 71756714

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.343312
• LogD (pH = 7.4): 3.343312
• Log P: 3.343312
• Molar Refractivity: 55.1334 cm^3
• Polarizability: 21.0773 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.069

Product Information

• Purity: 95%