4-bromo-1-N,1-N-dimethylbenzene-1,2-diamine hydrochloride

• ChemBase ID: 34618
• Molecular Formular: C8H12BrClN2
• Molecular Mass: 251.55128
• Monoisotopic Mass: 249.98723807
• SMILES: c1(ccc(c(c1)N)N(C)C)Br.Cl
• Canonical SMILES: Brc1ccc(c(c1)N)N(C)C.Cl
• InChI: InChI=1S/C8H11BrN2.ClH/c1-11(2)8-4-3-6(9)5-7(8)10;/h3-5H,10H2,1-2H3;1H
• InChIKey: KMZABQPSJBXZFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-N,1-N-dimethylbenzene-1,2-diamine hydrochloride
• IUPAC Traditional name: 4-bromo-1-N,1-N-dimethylbenzene-1,2-diamine hydrochloride
• Synonyms: N-(2-Amino-4-bromophenyl)-N,N-dimethylamine hydrochloride

Database IDs

• MDL Number: MFCD10565005
• PubChem SID: 160997925
• PubChem CID: 24250750

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0009851
• LogD (pH = 7.4): 2.020857
• Log P: 2.0211163
• Molar Refractivity: 52.8098 cm^3
• Polarizability: 19.063131 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false