1-chloro-2-fluoro-3-methylbenzene

• ChemBase ID: 94519
• Molecular Formular: C7H6ClF
• Molecular Mass: 144.5739432
• Monoisotopic Mass: 144.01420609
• SMILES: Fc1c(cccc1Cl)C
• Canonical SMILES: Fc1c(C)cccc1Cl
• InChI: InChI=1S/C7H6ClF/c1-5-3-2-4-6(8)7(5)9/h2-4H,1H3
• InChIKey: LHPJOUKIBAEPMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-fluoro-3-methylbenzene
• IUPAC Traditional name: 1-chloro-2-fluoro-3-methylbenzene
• Synonyms: 3-Chloro-2-fluorotoluene 98%

Database IDs

• CAS Number: 85089-31-2
• MDL Number: MFCD00042115
• PubChem SID: 162081173
• PubChem CID: 522828

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: 13.675859 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92-94°C/86mm

Safety Information

• Storage Warning: Irritant/Flammable