phenyl 2-aminobenzoate

• ChemBase ID: 52191
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: C(=O)(c1c(N)cccc1)Oc1ccccc1
• Canonical SMILES: O=C(c1ccccc1N)Oc1ccccc1
• InChI: InChI=1S/C13H11NO2/c14-12-9-5-4-8-11(12)13(15)16-10-6-2-1-3-7-10/h1-9H,14H2
• InChIKey: ZBFSYQBEXZGTAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl 2-aminobenzoate
• IUPAC Traditional name: phenyl 2-aminobenzoate
• Synonyms: Phenyl anthranilate

Database IDs

• CAS Number: 10268-69-6
• MDL Number: MFCD00060603
• PubChem SID: 162056954
• PubChem CID: 66300

CALCULATED PROPERTIES

• Acid pKa: 19.292559
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4556155
• LogD (pH = 7.4): 3.4557536
• Log P: 3.4557552
• Molar Refractivity: 62.5613 cm^3
• Polarizability: 23.620415 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%