3-bromo-5-fluoro-2-methylaniline

• ChemBase ID: 95026
• Molecular Formular: C7H7BrFN
• Molecular Mass: 204.0395832
• Monoisotopic Mass: 202.97458945
• SMILES: Brc1c(c(cc(c1)F)N)C
• Canonical SMILES: Fc1cc(N)c(c(c1)Br)C
• InChI: InChI=1S/C7H7BrFN/c1-4-6(8)2-5(9)3-7(4)10/h2-3H,10H2,1H3
• InChIKey: DSYSVUWIAUMZDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-fluoro-2-methylaniline
• IUPAC Traditional name: 3-bromo-5-fluoro-2-methylaniline
• Synonyms: 3-Bromo-5-fluoro-2-methylaniline; 2-Amino-6-bromo-4-fluorotoluene; 3-bromo-5-fluoro-2-methylbenzenamine

Database IDs

• CAS Number: 502496-36-8
• MDL Number: MFCD03094193
• PubChem SID: 162081677
• PubChem CID: 2737641

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5688753
• LogD (pH = 7.4): 2.5691917
• Log P: 2.5691957
• Molar Refractivity: 43.6388 cm^3
• Polarizability: 15.846835 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%