methyl 4-(3-nitrophenyl)benzoate

• ChemBase ID: 42893
• Molecular Formular: C14H11NO4
• Molecular Mass: 257.24144
• Monoisotopic Mass: 257.06880784
• SMILES: c1(cc(ccc1)c1ccc(cc1)C(=O)OC)[N+](=O)[O-]
• Canonical SMILES: COC(=O)c1ccc(cc1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C14H11NO4/c1-19-14(16)11-7-5-10(6-8-11)12-3-2-4-13(9-12)15(17)18/h2-9H,1H3
• InChIKey: PMHCOLXQSXMKJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(3-nitrophenyl)benzoate
• IUPAC Traditional name: methyl 4-(3-nitrophenyl)benzoate
• Synonyms: Methyl 3'-nitro[1,1'-biphenyl]-4-carboxylate

Database IDs

• CAS Number: 89900-93-6
• MDL Number: MFCD01846431
• PubChem SID: 162047656
• PubChem CID: 2753361

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5639324
• LogD (pH = 7.4): 3.5639324
• Log P: 3.5639324
• Molar Refractivity: 70.5442 cm^3
• Polarizability: 27.54606 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146 °C; 144-146°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%