2-bromo-4-fluoro-6-methylaniline

• ChemBase ID: 99617
• Molecular Formular: C7H7BrFN
• Molecular Mass: 204.0395832
• Monoisotopic Mass: 202.97458945
• SMILES: Nc1c(cc(cc1C)F)Br
• Canonical SMILES: Fc1cc(C)c(c(c1)Br)N
• InChI: InChI=1S/C7H7BrFN/c1-4-2-5(9)3-6(8)7(4)10/h2-3H,10H2,1H3
• InChIKey: VTWSBILIFIFEFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-fluoro-6-methylaniline
• IUPAC Traditional name: 2-bromo-4-fluoro-6-methylaniline
• Synonyms: 2-Bromo-4-fluoro-6-methylaniline 98%; 2-Bromo-4-fluoro-6-methylaniline; 2-Bromo-4-fluoro-6-methylaniline; 2-溴-4-氟-6-甲基苯胺

Database IDs

• CAS Number: 202865-77-8
• MDL Number: MFCD01861196
• PubChem SID: 24885041; 162085880
• PubChem CID: 2773378

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5686781
• LogD (pH = 7.4): 2.5691893
• Log P: 2.5691957
• Molar Refractivity: 43.6388 cm^3
• Polarizability: 15.850146 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-36 °C
• Flash Point: >110 °C; >230 °F

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C7H7BrFN

DETAILS

Sigma Aldrich - 669369

Packaging
1, 10 g in glass bottle