1-chloro-3-fluoro-5-methylbenzene

• ChemBase ID: 98318
• Molecular Formular: C7H6ClF
• Molecular Mass: 144.5739432
• Monoisotopic Mass: 144.01420609
• SMILES: Fc1cc(cc(c1)Cl)C
• Canonical SMILES: Cc1cc(F)cc(c1)Cl
• InChI: InChI=1S/C7H6ClF/c1-5-2-6(8)4-7(9)3-5/h2-4H,1H3
• InChIKey: FKHVWXNPDWQSIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-fluoro-5-methylbenzene
• IUPAC Traditional name: 1-chloro-3-fluoro-5-methylbenzene
• Synonyms: 3-Chloro-5-fluorotoluene 98%; 3-CHLORO-5-FLUOROTOLUENE

Database IDs

• CAS Number: 93857-90-0
• MDL Number: MFCD03265298
• PubChem SID: 162084764
• PubChem CID: 3022684

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.233414
• LogD (pH = 7.4): 3.233414
• Log P: 3.233414
• Molar Refractivity: 36.1204 cm^3
• Polarizability: 13.652121 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Flammable

Product Information

• Purity: 98%