5-bromo-4-fluoro-2-methylaniline

• ChemBase ID: 99144
• Molecular Formular: C7H7BrFN
• Molecular Mass: 204.0395832
• Monoisotopic Mass: 202.97458945
• SMILES: Nc1c(cc(c(c1)Br)F)C
• Canonical SMILES: Nc1cc(Br)c(cc1C)F
• InChI: InChI=1S/C7H7BrFN/c1-4-2-6(9)5(8)3-7(4)10/h2-3H,10H2,1H3
• InChIKey: DNCLVDGUXUSPTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-fluoro-2-methylaniline
• IUPAC Traditional name: 5-bromo-4-fluoro-2-methylaniline
• Synonyms: 2-Amino-4-bromo-5-fluorotoluene; 5-Bromo-4-fluoro-o-toluidine; 5-Bromo-4-fluoro-2-methylaniline; 5-Bromo-4-fluoro-2-methylaniline; 5-溴-4-氟-2-甲基苯胺

Database IDs

• CAS Number: 627871-16-3
• MDL Number: MFCD05865218
• PubChem SID: 162085436; 24882999
• PubChem CID: 2782786

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5678327
• LogD (pH = 7.4): 2.5691786
• Log P: 2.5691957
• Molar Refractivity: 43.6388 cm^3
• Polarizability: 15.852156 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90 °C(lit.); 86-90°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Light Sensitive
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H7BrFN

DETAILS

Sigma Aldrich - 639036

Packaging
5 g in glass bottle