2-chloro-1-(chlorodifluoromethoxy)-4-methylbenzene

• ChemBase ID: 94899
• Molecular Formular: C8H6Cl2F2O
• Molecular Mass: 227.0354464
• Monoisotopic Mass: 225.97637661
• SMILES: Clc1c(ccc(c1)C)OC(Cl)(F)F
• Canonical SMILES: Cc1ccc(c(c1)Cl)OC(Cl)(F)F
• InChI: InChI=1S/C8H6Cl2F2O/c1-5-2-3-7(6(9)4-5)13-8(10,11)12/h2-4H,1H3
• InChIKey: MMPRYAPHIIUYEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(chlorodifluoromethoxy)-4-methylbenzene
• IUPAC Traditional name: 2-chloro-1-(chlorodifluoromethoxy)-4-methylbenzene
• Synonyms: 2-(Chlorodifluoromethoxy)-5-methylchlorobenzene; 3-Chloro-4-(chlorodifluoromethoxy)toluene 98%

Database IDs

• MDL Number: MFCD04972710
• PubChem SID: 162081553
• PubChem CID: 40427096

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8094125
• LogD (pH = 7.4): 4.8094125
• Log P: 4.8094125
• Molar Refractivity: 38.9743 cm^3
• Polarizability: 18.072153 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant