3-(bromomethyl)aniline

• ChemBase ID: 796995
• Molecular Formular: C7H8BrN
• Molecular Mass: 186.04912
• Monoisotopic Mass: 184.98401126
• SMILES: Nc1cc(ccc1)CBr
• Canonical SMILES: BrCc1cccc(c1)N
• InChI: InChI=1S/C7H8BrN/c8-5-6-2-1-3-7(9)4-6/h1-4H,5,9H2
• InChIKey: RRLCUHSIABCHRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)aniline
• IUPAC Traditional name: 3-(bromomethyl)aniline
• Synonyms: 3-(BroMoMethyl)aniline

Database IDs

• CAS Number: 130462-63-4

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9008853
• LogD (pH = 7.4): 1.9168497
• Log P: 1.9170572
• Molar Refractivity: 43.6088 cm^3
• Polarizability: 15.983634 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%