4-bromo-2,3-dimethylaniline hydrochloride

• ChemBase ID: 78079
• Molecular Formular: C8H11BrClN
• Molecular Mass: 236.53664
• Monoisotopic Mass: 234.97633904
• SMILES: Nc1c(c(c(cc1)Br)C)C.Cl
• Canonical SMILES: Nc1ccc(c(c1C)C)Br.Cl
• InChI: InChI=1S/C8H10BrN.ClH/c1-5-6(2)8(10)4-3-7(5)9;/h3-4H,10H2,1-2H3;1H
• InChIKey: FUQWQEFSTOIANY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,3-dimethylaniline hydrochloride
• IUPAC Traditional name: 4-bromo-2,3-dimethylaniline hydrochloride
• Synonyms: 3-Amino-6-bromo-o-xylene hydrochloride; 4-Bromo-2,3-dimethylaniline hydrochloride 98%

Database IDs

• PubChem SID: 162104446
• PubChem CID: 51341954

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.926797
• LogD (pH = 7.4): 2.9397476
• Log P: 2.9399152
• Molar Refractivity: 48.4636 cm^3
• Polarizability: 17.752623 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold