1-(difluoromethoxy)-2-methylbenzene

• ChemBase ID: 15263
• Molecular Formular: C8H8F2O
• Molecular Mass: 158.1453264
• Monoisotopic Mass: 158.05432132
• SMILES: c1(c(cccc1)OC(F)F)C
• Canonical SMILES: FC(Oc1ccccc1C)F
• InChI: InChI=1S/C8H8F2O/c1-6-4-2-3-5-7(6)11-8(9)10/h2-5,8H,1H3
• InChIKey: UZMXDPPOKPYMPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethoxy)-2-methylbenzene
• IUPAC Traditional name: 1-(difluoromethoxy)-2-methylbenzene
• Synonyms: 2-(Difluoromethoxy)toluene; 2-Difluoromethoxytoluene

Database IDs

• CAS Number: 42173-52-4
• MDL Number: MFCD06246896
• PubChem SID: 160978570
• PubChem CID: 2783334

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2557542
• LogD (pH = 7.4): 3.2557542
• Log P: 3.2557542
• Molar Refractivity: 37.5713 cm^3
• Polarizability: 14.105465 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%