1-bromo-3-fluoro-5-methoxybenzene

• ChemBase ID: 19131
• Molecular Formular: C7H6BrFO
• Molecular Mass: 205.0243432
• Monoisotopic Mass: 203.95860503
• SMILES: COc1cc(cc(c1)F)Br
• Canonical SMILES: COc1cc(F)cc(c1)Br
• InChI: InChI=1S/C7H6BrFO/c1-10-7-3-5(8)2-6(9)4-7/h2-4H,1H3
• InChIKey: XVNQVSGOIUYOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3-fluoro-5-methoxybenzene
• IUPAC Traditional name: 1-bromo-3-fluoro-5-methoxybenzene
• Synonyms: 3-Bromo-5-fluoro-1-methoxybenzene; 3-Bromo-5-fluoroanisole

Database IDs

• CAS Number: 29578-39-0
• MDL Number: MFCD01861129
• PubChem SID: 160982438
• PubChem CID: 10822094

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.727029
• LogD (pH = 7.4): 2.727029
• Log P: 2.727029
• Molar Refractivity: 40.3604 cm^3
• Polarizability: 15.507759 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94°C/17mm
• Flash Point: >90°C
• Density: 1.59

Safety Information

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

Product Information

• Purity: 98%