4-bromo-1-fluoro-2-(methoxymethyl)benzene

• ChemBase ID: 94826
• Molecular Formular: C8H8BrFO
• Molecular Mass: 219.0509232
• Monoisotopic Mass: 217.9742551
• SMILES: Fc1c(cc(cc1)Br)COC
• Canonical SMILES: COCc1cc(Br)ccc1F
• InChI: InChI=1S/C8H8BrFO/c1-11-5-6-4-7(9)2-3-8(6)10/h2-4H,5H2,1H3
• InChIKey: VYZYGWURKGSBFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-fluoro-2-(methoxymethyl)benzene
• IUPAC Traditional name: 4-bromo-1-fluoro-2-(methoxymethyl)benzene
• Synonyms: 4-Bromo-2-(methoxymethyl)fluorobenzene 98%

Database IDs

• CAS Number: 337535-43-0
• MDL Number: MFCD04116325
• PubChem SID: 162081480
• PubChem CID: 2769415

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.760477
• LogD (pH = 7.4): 2.760477
• Log P: 2.760477
• Molar Refractivity: 45.4643 cm^3
• Polarizability: 17.307404 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant