methyl 5-chloro-2-fluorobenzoate

• ChemBase ID: 268177
• Molecular Formular: C8H6ClFO2
• Molecular Mass: 188.5834432
• Monoisotopic Mass: 188.00403533
• SMILES: c1(C(=O)OC)c(ccc(c1)Cl)F
• Canonical SMILES: COC(=O)c1cc(Cl)ccc1F
• InChI: InChI=1S/C8H6ClFO2/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4H,1H3
• InChIKey: NFYVEESAHPQMJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-chloro-2-fluorobenzoate
• IUPAC Traditional name: methyl 5-chloro-2-fluorobenzoate
• Synonyms: methyl 5-chloro-2-fluorobenzoate

Database IDs

• MDL Number: MFCD06204184
• PubChem SID: 164324087
• PubChem CID: 21525433

CALCULATED PROPERTIES

• 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: 16.41827 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.527

Product Information

• Purity: 95%