2-chloro-5-fluoro-1,3-dimethylbenzene

• ChemBase ID: 100718
• Molecular Formular: C8H8ClF
• Molecular Mass: 158.6005232
• Monoisotopic Mass: 158.02985616
• SMILES: Clc1c(cc(cc1C)F)C
• Canonical SMILES: Fc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C8H8ClF/c1-5-3-7(10)4-6(2)8(5)9/h3-4H,1-2H3
• InChIKey: MVJOCJGXPDHQEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-fluoro-1,3-dimethylbenzene
• IUPAC Traditional name: 2-chloro-5-fluoro-1,3-dimethylbenzene
• Synonyms: 2-Chloro-1,3-dimethyl-5-fluorobenzene; 2-Chloro-5-fluoro-m-xylene; 2,6-Dimethyl-4-fluorochlorobenzene 98%

Database IDs

• CAS Number: 14994-16-2
• MDL Number: MFCD04972723
• PubChem SID: 162086940
• PubChem CID: 11744901

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7468352
• LogD (pH = 7.4): 3.7468352
• Log P: 3.7468352
• Molar Refractivity: 41.1616 cm^3
• Polarizability: 15.3987 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant