4-tert-butyl-3-nitrobenzoic acid

• ChemBase ID: 245812
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: [N+](=O)(c1c(ccc(c1)C(=O)O)C(C)(C)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1C(C)(C)C)C(=O)O
• InChI: InChI=1S/C11H13NO4/c1-11(2,3)8-5-4-7(10(13)14)6-9(8)12(15)16/h4-6H,1-3H3,(H,13,14)
• InChIKey: QIHHYQWNYKOHEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-3-nitrobenzoic acid
• IUPAC Traditional name: 4-tert-butyl-3-nitrobenzoic acid
• Synonyms: 4-tert-butyl-3-nitrobenzoic acid

Database IDs

• CAS Number: 59719-78-7
• MDL Number: MFCD00100040
• PubChem SID: 164301722
• PubChem CID: 738813

CALCULATED PROPERTIES

• Acid pKa: 3.8875852
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4982055
• LogD (pH = 7.4): -0.104091786
• Log P: 3.1158693
• Molar Refractivity: 59.3048 cm^3
• Polarizability: 21.86169 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 3.584

Product Information

• Purity: 95%