methyl 2-chloro-4-fluoro-5-nitrobenzoate

• ChemBase ID: 278479
• Molecular Formular: C8H5ClFNO4
• Molecular Mass: 233.5810032
• Monoisotopic Mass: 232.98911355
• SMILES: c1([N+](=O)[O-])cc(c(cc1F)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1cc([N+](=O)[O-])c(cc1Cl)F
• InChI: InChI=1S/C8H5ClFNO4/c1-15-8(12)4-2-7(11(13)14)6(10)3-5(4)9/h2-3H,1H3
• InChIKey: DDVYPVSVDYGBPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-chloro-4-fluoro-5-nitrobenzoate
• IUPAC Traditional name: methyl 2-chloro-4-fluoro-5-nitrobenzoate
• Synonyms: methyl 2-chloro-4-fluoro-5-nitrobenzoate

Database IDs

• CAS Number: 85953-30-6
• MDL Number: MFCD07779372
• PubChem SID: 164334389
• PubChem CID: 10704820

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6634536
• LogD (pH = 7.4): 2.6634536
• Log P: 2.6634536
• Molar Refractivity: 49.425 cm^3
• Polarizability: 18.543564 Å^3
• Polar Surface Area: 69.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 19.781885

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.97

Product Information

• Purity: 95%; 95+%