2-bromo-N-methylaniline hydrochloride

• ChemBase ID: 75614
• Molecular Formular: C7H9BrClN
• Molecular Mass: 222.51006
• Monoisotopic Mass: 220.96068897
• SMILES: Brc1c(cccc1)NC.Cl
• Canonical SMILES: CNc1ccccc1Br.Cl
• InChI: InChI=1S/C7H8BrN.ClH/c1-9-7-5-3-2-4-6(7)8;/h2-5,9H,1H3;1H
• InChIKey: BXUFFBPLMGZFJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-methylaniline hydrochloride
• IUPAC Traditional name: 2-bromo-N-methylaniline hydrochloride
• Synonyms: 2-Bromo-N-methylaniline hydrochloride

Database IDs

• MDL Number: MFCD09800853
• PubChem SID: 162040532
• PubChem CID: 44118598

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2066765
• LogD (pH = 7.4): 2.2146738
• Log P: 2.2147765
• Molar Refractivity: 43.8746 cm^3
• Polarizability: 16.080606 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant