3-bromo-5-methylaniline

• ChemBase ID: 68926
• Molecular Formular: C7H8BrN
• Molecular Mass: 186.04912
• Monoisotopic Mass: 184.98401126
• SMILES: Nc1cc(cc(c1)C)Br
• Canonical SMILES: Cc1cc(N)cc(c1)Br
• InChI: InChI=1S/C7H8BrN/c1-5-2-6(8)4-7(9)3-5/h2-4H,9H2,1H3
• InChIKey: YIZRPAWCIFTHNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methylaniline
• IUPAC Traditional name: 3-bromo-5-methylaniline
• Synonyms: 3-Amino-5-bromotoluene; 5-Bromo-m-toluidine; 3-Bromo-5-methylaniline

Database IDs

• CAS Number: 74586-53-1
• MDL Number: MFCD11845553
• PubChem SID: 162034656
• PubChem CID: 3018526

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: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%