2-hydroxy-1H,2H,3H-benzo[e]isoindole-1,3-dione

• ChemBase ID: 295826
• Molecular Formular: C12H7NO3
• Molecular Mass: 213.18888
• Monoisotopic Mass: 213.04259309
• SMILES: c1ccc2c(c1)ccc1c2C(=O)N(C1=O)O
• Canonical SMILES: ON1C(=O)c2c(C1=O)c1ccccc1cc2
• InChI: InChI=1S/C12H7NO3/c14-11-9-6-5-7-3-1-2-4-8(7)10(9)12(15)13(11)16/h1-6,16H
• InChIKey: MRIFAIWMKFZHIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1H,2H,3H-benzo[e]isoindole-1,3-dione
• IUPAC Traditional name: 2-hydroxybenzo[e]isoindole-1,3-dione
• Synonyms: N,N-(1,8-Naphthalyl)hydroxylamine; N-Hydroxy-1,8-naphthalimide; N-羟基-1,8-萘二甲酰亚胺

Database IDs

• CAS Number: 7797-81-1
• EC Number: 232-251-9
• MDL Number: MFCD00065062
• Beilstein Number: 178595
• PubChem SID: 180681357
• PubChem CID: 7567878

CALCULATED PROPERTIES

• Acid pKa: 7.4094973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.674424
• LogD (pH = 7.4): 1.3851931
• Log P: 1.679718
• Molar Refractivity: 57.5296 cm^3
• Polarizability: 22.249578 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283-286°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• 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%