4-ethyl-3-nitrobenzoic acid

• ChemBase ID: 285574
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: [N+](=O)(c1cc(C(=O)O)ccc1CC)[O-]
• Canonical SMILES: CCc1ccc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C9H9NO4/c1-2-6-3-4-7(9(11)12)5-8(6)10(13)14/h3-5H,2H2,1H3,(H,11,12)
• InChIKey: DUTYVLOGZGRKMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-nitrobenzoic acid
• IUPAC Traditional name: 4-ethyl-3-nitrobenzoic acid
• Synonyms: 4-ethyl-3-nitrobenzoic acid

Database IDs

• CAS Number: 103440-95-5
• MDL Number: MFCD08460111
• PubChem SID: 180671105
• PubChem CID: 8167086

CALCULATED PROPERTIES

• Acid pKa: 3.7242188
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.75339514
• LogD (pH = 7.4): -0.7667504
• Log P: 2.5288029
• Molar Refractivity: 49.2769 cm^3
• Polarizability: 18.215431 Å^3
• Polar Surface Area: 80.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 2.786

Product Information

• Purity: 95%; 95+%