3-bromo-N,4-dimethylaniline hydrochloride

• ChemBase ID: 290307
• Molecular Formular: C8H11BrClN
• Molecular Mass: 236.53664
• Monoisotopic Mass: 234.97633904
• SMILES: Cc1ccc(cc1Br)NC.Cl
• Canonical SMILES: CNc1ccc(c(c1)Br)C.Cl
• InChI: InChI=1S/C8H10BrN.ClH/c1-6-3-4-7(10-2)5-8(6)9;/h3-5,10H,1-2H3;1H
• InChIKey: PNZGUBHSBZUZGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N,4-dimethylaniline hydrochloride
• IUPAC Traditional name: 3-bromo-N,4-dimethylaniline hydrochloride
• Synonyms: 3-Bromo-N,4-dimethylaniline hydrochloride

Database IDs

• CAS Number: 1187386-24-8
• PubChem SID: 180675838
• PubChem CID: 46739583

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6536155
• LogD (pH = 7.4): 2.7271743
• Log P: 2.728198
• Molar Refractivity: 48.9158 cm^3
• Polarizability: 17.823076 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%