methyl 2-(4-chloro-3-nitrobenzoyl)benzoate

• ChemBase ID: 254092
• Molecular Formular: C15H10ClNO5
• Molecular Mass: 319.6966
• Monoisotopic Mass: 319.02475011
• SMILES: [N+](=O)(c1cc(C(=O)c2c(C(=O)OC)cccc2)ccc1Cl)[O-]
• Canonical SMILES: COC(=O)c1ccccc1C(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C15H10ClNO5/c1-22-15(19)11-5-3-2-4-10(11)14(18)9-6-7-12(16)13(8-9)17(20)21/h2-8H,1H3
• InChIKey: YHDJIHYJPQZDFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
• IUPAC Traditional name: methyl 2-(4-chloro-3-nitrobenzoyl)benzoate
• Synonyms: methyl 2-(4-chloro-3-nitrobenzoyl)benzoate

Database IDs

• MDL Number: MFCD00407746
• PubChem SID: 164310002
• PubChem CID: 14994660

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9801047
• LogD (pH = 7.4): 3.9801047
• Log P: 3.9801047
• Molar Refractivity: 80.7883 cm^3
• Polarizability: 30.25571 Å^3
• Polar Surface Area: 89.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.124

Product Information

• Purity: 95%