methyl 3-chloro-2,4-difluorobenzoate

• ChemBase ID: 247078
• Molecular Formular: C8H5ClF2O2
• Molecular Mass: 206.5739064
• Monoisotopic Mass: 205.99461352
• SMILES: c1(c(c(c(cc1)F)Cl)F)C(=O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1F)Cl)F
• InChI: InChI=1S/C8H5ClF2O2/c1-13-8(12)4-2-3-5(10)6(9)7(4)11/h2-3H,1H3
• InChIKey: GKYHTALZVVERSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-chloro-2,4-difluorobenzoate
• IUPAC Traditional name: methyl 3-chloro-2,4-difluorobenzoate
• Synonyms: methyl 3-chloro-2,4-difluorobenzoate

Database IDs

• MDL Number: MFCD10566206
• PubChem SID: 164302988
• PubChem CID: 46311092

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8661714
• LogD (pH = 7.4): 2.8661714
• Log P: 2.8661714
• Molar Refractivity: 43.3209 cm^3
• Polarizability: 16.319304 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 2.67

Product Information

• Purity: 95%