methyl 5-bromo-4-chloro-2-fluorobenzoate

• ChemBase ID: 99944
• Molecular Formular: C8H5BrClFO2
• Molecular Mass: 267.4795032
• Monoisotopic Mass: 265.9145473
• SMILES: Fc1cc(c(cc1C(=O)OC)Br)Cl
• Canonical SMILES: COC(=O)c1cc(Br)c(cc1F)Cl
• InChI: InChI=1S/C8H5BrClFO2/c1-13-8(12)4-2-5(9)6(10)3-7(4)11/h2-3H,1H3
• InChIKey: CCCDFCRHGYGKGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-4-chloro-2-fluorobenzoate
• IUPAC Traditional name: methyl 5-bromo-4-chloro-2-fluorobenzoate
• Synonyms: Methyl 5-bromo-4-chloro-2-fluorobenzoate

Database IDs

• CAS Number: 951884-02-9
• MDL Number: MFCD09800902
• PubChem SID: 162086190
• PubChem CID: 26986196

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.492222
• LogD (pH = 7.4): 3.492222
• Log P: 3.492222
• Molar Refractivity: 50.7273 cm^3
• Polarizability: 19.516075 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-79°C

Safety Information

• Storage Warning: Irritant