2-bromo-1-fluoro-3-methylbenzene

• ChemBase ID: 50866
• Molecular Formular: C7H6BrF
• Molecular Mass: 189.0249432
• Monoisotopic Mass: 187.96369041
• SMILES: c1(c(c(ccc1)F)Br)C
• Canonical SMILES: Brc1c(C)cccc1F
• InChI: InChI=1S/C7H6BrF/c1-5-3-2-4-6(9)7(5)8/h2-4H,1H3
• InChIKey: FYCXRRYRNRDSRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-fluoro-3-methylbenzene
• IUPAC Traditional name: 2-bromo-1-fluoro-3-methylbenzene
• Synonyms: 2-Bromo-3-fluorotoluene; 2-Bromo-1-fluoro-3-methylbenzene

Database IDs

• CAS Number: 59907-13-0
• MDL Number: MFCD08458010
• PubChem SID: 162055629
• PubChem CID: 108856

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.3981218
• LogD (pH = 7.4): 3.3981218
• Log P: 3.3981218
• Molar Refractivity: 38.9384 cm^3
• Polarizability: 14.674396 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 64°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 98%