2-chloro-1,5-difluoro-3-methoxybenzene

• ChemBase ID: 145931
• Molecular Formular: C7H5ClF2O
• Molecular Mass: 178.5638064
• Monoisotopic Mass: 177.9996989
• SMILES: COc1cc(cc(c1Cl)F)F
• Canonical SMILES: COc1cc(F)cc(c1Cl)F
• InChI: InChI=1S/C7H5ClF2O/c1-11-6-3-4(9)2-5(10)7(6)8/h2-3H,1H3
• InChIKey: MADYPAXFVCUWLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1,5-difluoro-3-methoxybenzene
• IUPAC Traditional name: 2-chloro-1,5-difluoro-3-methoxybenzene
• Synonyms: 2-Chloro-3,5-difluoroanisole; 2-氯-3,5-二氟苯甲醚

Database IDs

• CAS Number: 18627-23-1
• MDL Number: MFCD00134408
• PubChem SID: 24863378; 162240131
• PubChem CID: 4260038

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: 14.3274975 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-58 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: ClC6H2(F)2OCH3

DETAILS

Sigma Aldrich - 375292

Packaging
1, 5 g in glass bottle