3-bromo(2H4)aniline

• ChemBase ID: 162749
• Molecular Formular: C6H6BrN
• Molecular Mass: 172.02254
• Monoisotopic Mass: 170.9683612
• SMILES: c1(cccc(c1)Br)N
• Canonical SMILES: Nc1cccc(c1)Br
• InChI: InChI=1S/C6H6BrN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
• InChIKey: DHYHYLGCQVVLOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo(^2H₄)aniline
• IUPAC Traditional name: 3-bromo(^2H₄)aniline
• Synonyms: 3-Bromo-benzenamine-d4; (3-Bromophenyl)amine-d4; (m-Bromophenyl)amine-d4; 1-Amino-3-bromobenzene-d4; NSC 10298-d4; m-Aminobromobenzene-d4; 3-Bromoaniline-d4

Database IDs

• PubChem SID: 162256884
• PubChem CID: 71314213

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9078891
• LogD (pH = 7.4): 1.9130069
• Log P: 1.9130725
• Molar Refractivity: 38.3812 cm^3
• Polarizability: 14.278293 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Brown Oil