4-bromo-1-(difluoromethoxy)-2-methylbenzene

• ChemBase ID: 98607
• Molecular Formular: C8H7BrF2O
• Molecular Mass: 237.0413864
• Monoisotopic Mass: 235.96483328
• SMILES: O(c1c(cc(cc1)Br)C)C(F)F
• Canonical SMILES: FC(Oc1ccc(cc1C)Br)F
• InChI: InChI=1S/C8H7BrF2O/c1-5-4-6(9)2-3-7(5)12-8(10)11/h2-4,8H,1H3
• InChIKey: KOXSTKLIJNSMIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-(difluoromethoxy)-2-methylbenzene
• IUPAC Traditional name: 4-bromo-1-(difluoromethoxy)-2-methylbenzene
• Synonyms: 1-Bromo-3-methyl-4-(difluoromethoxy)benzene; 4-Bromo-1-(difluoromethoxy)-2-methylbenzene; 5-Bromo-2-(difluoromethoxy)toluene

Database IDs

• CAS Number: 888327-32-0
• PubChem SID: 162085003
• PubChem CID: 45158710

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.024507
• LogD (pH = 7.4): 4.024507
• Log P: 4.024507
• Molar Refractivity: 45.1941 cm^3
• Polarizability: 17.184242 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant