4-nitrophenyl 2-aminobenzoate

• ChemBase ID: 7908
• Molecular Formular: C13H10N2O4
• Molecular Mass: 258.2295
• Monoisotopic Mass: 258.06405681
• SMILES: c1c(ccc(c1)OC(=O)c1c(cccc1)N)[N+](=O)[O-]
• Canonical SMILES: O=C(c1ccccc1N)Oc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C13H10N2O4/c14-12-4-2-1-3-11(12)13(16)19-10-7-5-9(6-8-10)15(17)18/h1-8H,14H2
• InChIKey: IFHJJPYCVMFLMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrophenyl 2-aminobenzoate
• IUPAC Traditional name: 4-nitrophenyl 2-aminobenzoate
• Synonyms: 4-Nitrophenyl anthranilate; 4-Nitrophenyl anthranilate

Database IDs

• CAS Number: 19176-60-4
• MDL Number: MFCD00056116
• PubChem SID: 160971215
• PubChem CID: 193539

CALCULATED PROPERTIES

• Acid pKa: 19.292376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.395662
• LogD (pH = 7.4): 3.3957386
• Log P: 3.3957396
• Molar Refractivity: 69.886 cm^3
• Polarizability: 25.517149 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow crystalline
• Melting Point: 127-129°C

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C13H10N2O4