2-[2-(bromomethyl)-4-chlorophenoxy]acetonitrile

• ChemBase ID: 276428
• Molecular Formular: C9H7BrClNO
• Molecular Mass: 260.51498
• Monoisotopic Mass: 258.93995353
• SMILES: N#CCOc1c(cc(cc1)Cl)CBr
• Canonical SMILES: N#CCOc1ccc(cc1CBr)Cl
• InChI: InChI=1S/C9H7BrClNO/c10-6-7-5-8(11)1-2-9(7)13-4-3-12/h1-2,5H,4,6H2
• InChIKey: DNTPOEXTEKINRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(bromomethyl)-4-chlorophenoxy]acetonitrile
• IUPAC Traditional name: 2-[2-(bromomethyl)-4-chlorophenoxy]acetonitrile
• Synonyms: 2-[2-(bromomethyl)-4-chlorophenoxy]acetonitrile

Database IDs

• MDL Number: MFCD11180737
• PubChem SID: 164332338
• PubChem CID: 43142011

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7282887
• LogD (pH = 7.4): 2.7282887
• Log P: 2.7282887
• Molar Refractivity: 55.2403 cm^3
• Polarizability: 21.074078 Å^3
• Polar Surface Area: 33.02 Å^2

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 2.681

Product Information

• Purity: 95%