2-chloro-1,4-difluoro-3-methoxybenzene

• ChemBase ID: 7280
• Molecular Formular: C7H5ClF2O
• Molecular Mass: 178.5638064
• Monoisotopic Mass: 177.9996989
• SMILES: c1cc(c(c(c1F)OC)Cl)F
• Canonical SMILES: COc1c(F)ccc(c1Cl)F
• InChI: InChI=1S/C7H5ClF2O/c1-11-7-5(10)3-2-4(9)6(7)8/h2-3H,1H3
• InChIKey: LLMVUPUEULMHRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,4-difluoro-3-methoxybenzene
• IUPAC Traditional name: 2-chloro-1,4-difluoro-3-methoxybenzene
• Synonyms: 2-Chloro-3,6-difluoroanisole; 2-Chloro-3,6-difluoroanisole; 2-氯-3,6-二氟苯甲醚

Database IDs

• CAS Number: 261762-37-2
• MDL Number: MFCD01631451
• PubChem SID: 160970587
• PubChem CID: 2773506

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.705023
• LogD (pH = 7.4): 2.705023
• Log P: 2.705023
• Molar Refractivity: 37.7588 cm^3
• Polarizability: 14.33442 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4890

Safety Information

• Storage Warning: Flammable
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%