3-bromo-5-methylaniline hydrochloride

• ChemBase ID: 75462
• Molecular Formular: C7H9BrClN
• Molecular Mass: 222.51006
• Monoisotopic Mass: 220.96068897
• SMILES: Nc1cc(cc(c1)C)Br.Cl
• Canonical SMILES: Cc1cc(N)cc(c1)Br.Cl
• InChI: InChI=1S/C7H8BrN.ClH/c1-5-2-6(8)4-7(9)3-5;/h2-4H,9H2,1H3;1H
• InChIKey: ZGMJEUXFWOIXOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methylaniline hydrochloride
• IUPAC Traditional name: 3-bromo-5-methylaniline hydrochloride
• Synonyms: 3-Amino-5-bromotoluene hydrochloride; 3-Bromo-5-methylaniline hydrochloride 98%

Database IDs

• CAS Number: 957034-79-6
• MDL Number: MFCD09475832
• PubChem SID: 162040380
• PubChem CID: 44118557

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4168706
• LogD (pH = 7.4): 2.4263713
• Log P: 2.426494
• Molar Refractivity: 43.4224 cm^3
• Polarizability: 16.005854 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant