methyl 4-(4-chloro-3-fluorophenyl)benzoate

• ChemBase ID: 42745
• Molecular Formular: C14H10ClFO2
• Molecular Mass: 264.6794032
• Monoisotopic Mass: 264.03533546
• SMILES: C(=O)(c1ccc(c2cc(c(cc2)Cl)F)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)c1ccc(c(c1)F)Cl
• InChI: InChI=1S/C14H10ClFO2/c1-18-14(17)10-4-2-9(3-5-10)11-6-7-12(15)13(16)8-11/h2-8H,1H3
• InChIKey: MZQWYZCTCRTZHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(4-chloro-3-fluorophenyl)benzoate
• IUPAC Traditional name: methyl 4-(4-chloro-3-fluorophenyl)benzoate
• Synonyms: Methyl 4'-chloro-3'-fluoro-[1,1'-biphenyl]-4-carboxylate; Methyl 4'-chloro-3'-fluoro[1,1'-biphenyl]-4-carboxylate

Database IDs

• MDL Number: MFCD06801758
• PubChem SID: 162047508
• PubChem CID: 4328801

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.3706946
• LogD (pH = 7.4): 4.3706946
• Log P: 4.3706946
• Molar Refractivity: 68.2407 cm^3
• Polarizability: 27.235386 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90 °C; 88-90°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%