1-chloro-3-fluoro-2-methoxy-4-methylbenzene

• ChemBase ID: 7122
• Molecular Formular: C8H8ClFO
• Molecular Mass: 174.5999232
• Monoisotopic Mass: 174.02477078
• SMILES: c1cc(c(c(c1Cl)OC)F)C
• Canonical SMILES: COc1c(Cl)ccc(c1F)C
• InChI: InChI=1S/C8H8ClFO/c1-5-3-4-6(9)8(11-2)7(5)10/h3-4H,1-2H3
• InChIKey: SVMWIPGMWUYBGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-fluoro-2-methoxy-4-methylbenzene
• IUPAC Traditional name: 1-chloro-3-fluoro-2-methoxy-4-methylbenzene
• Synonyms: 6-Chloro-2-fluoro-3-methylanisole; 6-Chloro-2-fluoro-3-methylanisole; 6-氯-2-氟-3-甲基苯甲醚

Database IDs

• CAS Number: 261762-80-5
• MDL Number: MFCD01631377
• PubChem SID: 160970429
• PubChem CID: 2773659

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0757425
• LogD (pH = 7.4): 3.0757425
• Log P: 3.0757425
• Molar Refractivity: 42.5836 cm^3
• Polarizability: 16.223658 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 66°C/1mm
• Refractive Index: 1.5050

Safety Information

• Storage Warning: Flammable; IRRITANT
• 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%