3-bromobenzene-1,2-diamine hydrochloride

• ChemBase ID: 64880
• Molecular Formular: C6H8BrClN2
• Molecular Mass: 223.49812
• Monoisotopic Mass: 221.95593795
• SMILES: c1cc(c(c(c1)N)N)Br.Cl
• Canonical SMILES: Nc1c(N)cccc1Br.Cl
• InChI: InChI=1S/C6H7BrN2.ClH/c7-4-2-1-3-5(8)6(4)9;/h1-3H,8-9H2;1H
• InChIKey: CHEONOCWRBGCNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromobenzene-1,2-diamine hydrochloride
• IUPAC Traditional name: 3-bromobenzene-1,2-diamine hydrochloride
• Synonyms: 3-Bromobenzene-1,2-diamine hydrochloride

Database IDs

• CAS Number: 1187830-74-5
• MDL Number: MFCD11518991
• PubChem SID: 162030619
• PubChem CID: 56776976

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0784057
• LogD (pH = 7.4): 1.0840738
• Log P: 1.0841465
• Molar Refractivity: 43.0816 cm^3
• Polarizability: 15.443374 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%