methyl 2-chloro-6-fluorobenzoate

• ChemBase ID: 291881
• Molecular Formular: C8H6ClFO2
• Molecular Mass: 188.5834432
• Monoisotopic Mass: 188.00403533
• SMILES: COC(=O)c1c(Cl)cccc1F
• Canonical SMILES: COC(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C8H6ClFO2/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4H,1H3
• InChIKey: CGOPETUZNLPTSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-6-fluorobenzoate
• IUPAC Traditional name: methyl 2-chloro-6-fluorobenzoate
• Synonyms: Methyl 2-chloro-6-fluorobenzoate

Database IDs

• CAS Number: 151360-57-5
• MDL Number: MFCD02245077
• PubChem SID: 180677412
• PubChem CID: 593924

CALCULATED PROPERTIES

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7234695
• LogD (pH = 7.4): 2.7234695
• Log P: 2.7234695
• Molar Refractivity: 43.1045 cm^3
• Polarizability: 16.442213 Å^3
• Polar Surface Area: 26.3 Å^2

PROPERTIES

Product Information

• Purity: 95+%; 97%