4-(bromomethyl)naphthalene-1-carbonitrile

• ChemBase ID: 797956
• Molecular Formular: C12H8BrN
• Molecular Mass: 246.10262
• Monoisotopic Mass: 244.98401126
• SMILES: c1cc2c(cc1)c(ccc2C#N)CBr
• Canonical SMILES: BrCc1ccc(c2c1cccc2)C#N
• InChI: InChI=1S/C12H8BrN/c13-7-9-5-6-10(8-14)12-4-2-1-3-11(9)12/h1-6H,7H2
• InChIKey: MFUZJLPIGYIBSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(bromomethyl)naphthalene-1-carbonitrile
• IUPAC Traditional name: 4-(bromomethyl)naphthalene-1-carbonitrile
• Synonyms: 4-Bromomethyl-naphthalene-1-carbonitrile

Database IDs

• CAS Number: 41014-20-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.591556
• LogD (pH = 7.4): 3.591556
• Log P: 3.591556
• Molar Refractivity: 61.0802 cm^3
• Polarizability: 24.059998 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%