2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid

• ChemBase ID: 40840
• Molecular Formular: C15H11NO3
• Molecular Mass: 253.25274
• Monoisotopic Mass: 253.07389322
• SMILES: N1(C(=O)c2c(C1)cccc2)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1N1Cc2c(C1=O)cccc2
• InChI: InChI=1S/C15H11NO3/c17-14-11-6-2-1-5-10(11)9-16(14)13-8-4-3-7-12(13)15(18)19/h1-8H,9H2,(H,18,19)
• InChIKey: ABKBCHBYNDGPLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid
• IUPAC Traditional name: 2-(1-oxo-3H-isoindol-2-yl)benzoic acid
• Synonyms: 2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)benzenecarboxylic acid; 2-(1-Oxo-1,3-dihydro-2H-isoindol-2-yl)-benzenecarboxylic acid

Database IDs

• CAS Number: 4770-69-8
• MDL Number: MFCD02186096
• PubChem SID: 162045603
• PubChem CID: 1472392

CALCULATED PROPERTIES

• Acid pKa: 3.505582
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3516993
• LogD (pH = 7.4): -1.035704
• Log P: 2.338007
• Molar Refractivity: 70.5182 cm^3
• Polarizability: 26.37259 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240 - 243 °C; 240-243°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%