1-(difluoromethoxy)-4-methylbenzene

• ChemBase ID: 9631
• Molecular Formular: C8H8F2O
• Molecular Mass: 158.1453264
• Monoisotopic Mass: 158.05432132
• SMILES: c1c(ccc(c1)C)OC(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)C)F
• InChI: InChI=1S/C8H8F2O/c1-6-2-4-7(5-3-6)11-8(9)10/h2-5,8H,1H3
• InChIKey: DJDQNISEJVPQCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(difluoromethoxy)-4-methylbenzene
• IUPAC Traditional name: 1-(difluoromethoxy)-4-methylbenzene
• Synonyms: 4-(Difluoromethoxy)toluene; 4-(Difluoromethoxy)toluene 97%; 1-(difluoromethoxy)-4-methylbenzene

Database IDs

• CAS Number: 1583-83-1
• MDL Number: MFCD00042253
• PubChem SID: 160972938
• PubChem CID: 74104

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: 14.104055 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 50-52°C/15mm

Safety Information

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

Product Information

• Purity: 97%