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

• ChemBase ID: 47892
• Molecular Formular: C8H11BrN2
• Molecular Mass: 215.09034
• Monoisotopic Mass: 214.01056036
• SMILES: c1(c(ccc(c1)Br)N(C)C)N
• Canonical SMILES: Brc1ccc(c(c1)N)N(C)C
• InChI: InChI=1S/C8H11BrN2/c1-11(2)8-4-3-6(9)5-7(8)10/h3-5H,10H2,1-2H3
• InChIKey: WUJVGHMWTQMHOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-N,1-N-dimethylbenzene-1,2-diamine
• IUPAC Traditional name: 4-bromo-1-N,1-N-dimethylbenzene-1,2-diamine
• Synonyms: 4-Bromo-N-1,N-1-dimethyl-1,2-benzenediamine; (2-amino-4-bromophenyl)dimethylamine; N-(2-amino-4-bromophenyl)-N,N-dimethylamine

Database IDs

• CAS Number: 183251-89-0
• MDL Number: MFCD06660759
• PubChem SID: 162052655
• PubChem CID: 4961870

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

Physical Property

• Hydrophobicity(logP): 2.274

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%