1,3-dichloro-2-(trifluoromethoxy)benzene

• ChemBase ID: 53395
• Molecular Formular: C7H3Cl2F3O
• Molecular Mass: 230.9993296
• Monoisotopic Mass: 229.95130474
• SMILES: c1(c(cccc1Cl)Cl)OC(F)(F)F
• Canonical SMILES: FC(Oc1c(Cl)cccc1Cl)(F)F
• InChI: InChI=1S/C7H3Cl2F3O/c8-4-2-1-3-5(9)6(4)13-7(10,11)12/h1-3H
• InChIKey: RIVHTVHBEUJLSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichloro-2-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1,3-dichloro-2-(trifluoromethoxy)benzene
• Synonyms: 2,6-Dichloro(trifluoromethoxy)benzene; 1,3-Dichloro-2-(trifluoromethoxy)benzene

Database IDs

• CAS Number: 97608-49-6
• MDL Number: MFCD14697984
• PubChem SID: 162058158
• PubChem CID: 13405085

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.612447
• LogD (pH = 7.4): 4.612447
• Log P: 4.612447
• Molar Refractivity: 38.7379 cm^3
• Polarizability: 16.33789 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%