4-(chlorodifluoromethoxy)aniline

• ChemBase ID: 97178
• Molecular Formular: C7H6ClF2NO
• Molecular Mass: 193.5784464
• Monoisotopic Mass: 193.01059794
• SMILES: O(c1ccc(cc1)N)C(Cl)(F)F
• Canonical SMILES: FC(Oc1ccc(cc1)N)(Cl)F
• InChI: InChI=1S/C7H6ClF2NO/c8-7(9,10)12-6-3-1-5(11)2-4-6/h1-4H,11H2
• InChIKey: QDTUQGSYECRXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chlorodifluoromethoxy)aniline
• IUPAC Traditional name: 4-(chlorodifluoromethoxy)aniline
• Synonyms: 1-Amino-4-(chlorodifluoromethoxy)benzene; 4-(Chlorodifluoromethoxy)aniline 98%

Database IDs

• CAS Number: 39065-95-7
• MDL Number: MFCD01820809
• PubChem SID: 162083790
• PubChem CID: 572793

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8439288
• LogD (pH = 7.4): 2.862775
• Log P: 2.8630207
• Molar Refractivity: 33.8287 cm^3
• Polarizability: 15.514942 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant