4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid

• ChemBase ID: 9414
• Molecular Formular: C15H9NO4
• Molecular Mass: 267.23626
• Monoisotopic Mass: 267.05315777
• SMILES: N1(C(=O)c2c(C1=O)cccc2)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)N1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C15H9NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h1-8H,(H,19,20)
• InChIKey: HBXCMGPWVGKNRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid
• IUPAC Traditional name: 4-(1,3-dioxoisoindol-2-yl)benzoic acid
• Synonyms: N-(4-Carboxyphenyl)phthalimide; N-(4-Carboxyphenyl)phthalimide; N-(4-羰苯基)邻苯二甲酰亚胺

Database IDs

• CAS Number: 5383-82-4
• MDL Number: MFCD00023052
• Beilstein Number: 226357
• PubChem SID: 160972721
• PubChem CID: 246499

CALCULATED PROPERTIES

• Acid pKa: 4.0149264
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7374832
• LogD (pH = 7.4): -0.91780597
• Log P: 2.2326405
• Molar Refractivity: 71.2453 cm^3
• Polarizability: 26.44892 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290-295°C; 290-295°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%