4-bromo-1-(dimethoxymethyl)-2-fluorobenzene

• ChemBase ID: 94697
• Molecular Formular: C9H10BrFO2
• Molecular Mass: 249.0769032
• Monoisotopic Mass: 247.98481978
• SMILES: Brc1cc(c(cc1)C(OC)OC)F
• Canonical SMILES: COC(c1ccc(cc1F)Br)OC
• InChI: InChI=1S/C9H10BrFO2/c1-12-9(13-2)7-4-3-6(10)5-8(7)11/h3-5,9H,1-2H3
• InChIKey: LUBJMTAUCIBGNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(dimethoxymethyl)-2-fluorobenzene
• IUPAC Traditional name: 4-bromo-1-(dimethoxymethyl)-2-fluorobenzene
• Synonyms: 4-Bromo-1-(dimethoxymethyl)-2-fluorobenzene; 4-Bromo-2-fluorobenzaldehyde dimethyl acetal

Database IDs

• MDL Number: MFCD07780632
• PubChem SID: 162081351
• PubChem CID: 18426821

CALCULATED PROPERTIES

• Polarizability: 19.8826 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0393796
• LogD (pH = 7.4): 3.0393796
• Log P: 3.0393796
• Molar Refractivity: 51.2454 cm^3

PROPERTIES

Safety Information

• Storage Warning: Irritant