1-chloro-2-(difluoromethoxy)-3-fluorobenzene

• ChemBase ID: 297127
• Molecular Formular: C7H4ClF3O
• Molecular Mass: 196.5542696
• Monoisotopic Mass: 195.99027709
• SMILES: c1cc(c(c(c1)Cl)OC(F)F)F
• Canonical SMILES: FC(Oc1c(F)cccc1Cl)F
• InChI: InChI=1S/C7H4ClF3O/c8-4-2-1-3-5(9)6(4)12-7(10)11/h1-3,7H
• InChIKey: INHVSFGPYWTLQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-(difluoromethoxy)-3-fluorobenzene
• IUPAC Traditional name: 1-chloro-2-(difluoromethoxy)-3-fluorobenzene
• Synonyms: 1-Chloro-2-(difluoromethoxy)-3-fluorobenzene

Database IDs

• MDL Number: MFCD22580772
• PubChem SID: 180682658
• PubChem CID: 59432130

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4890795
• LogD (pH = 7.4): 3.4890795
• Log P: 3.4890795
• Molar Refractivity: 37.5513 cm^3
• Polarizability: 14.27052 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%