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

• ChemBase ID: 94824
• Molecular Formular: C8H8BrFO
• Molecular Mass: 219.0509232
• Monoisotopic Mass: 217.9742551
• SMILES: Brc1c(cc(cc1)F)COC
• Canonical SMILES: COCc1cc(F)ccc1Br
• InChI: InChI=1S/C8H8BrFO/c1-11-5-6-4-7(10)2-3-8(6)9/h2-4H,5H2,1H3
• InChIKey: VZDHNNAARQPBCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04116323
• PubChem SID: 162081478
• PubChem CID: 2769414

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: 17.308407 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant