1-bromo-3-fluoro-5-methylbenzene

• ChemBase ID: 50855
• Molecular Formular: C7H6BrF
• Molecular Mass: 189.0249432
• Monoisotopic Mass: 187.96369041
• SMILES: c1(cc(cc(c1)F)Br)C
• Canonical SMILES: Cc1cc(F)cc(c1)Br
• InChI: InChI=1S/C7H6BrF/c1-5-2-6(8)4-7(9)3-5/h2-4H,1H3
• InChIKey: CTNFNUQREIIROB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-fluoro-5-methylbenzene
• IUPAC Traditional name: 1-bromo-3-fluoro-5-methylbenzene
• Synonyms: 1-Bromo-3-fluoro-5-methylbenzene; 3-Bromo-5-fluorotoluene 98%; 1-bromo-3-fluoro-5-methylbenzene; 3-Bromo-5-fluorotoluene

Database IDs

• CAS Number: 202865-83-6
• MDL Number: MFCD01861195
• PubChem SID: 162055618
• PubChem CID: 2773396

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: 14.666773 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 63-66°C/2mm
• Refractive Index: 1.5247
• Hydrophobicity(logP): 3.647

Safety Information

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

Product Information

• Purity: 95%; 98%