(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione

• ChemBase ID: 148495
• Molecular Formular: C8H9NO2
• Molecular Mass: 151.16256
• Monoisotopic Mass: 151.06332853
• SMILES: C1C=CC[C@H]2[C@@H]1C(=O)NC2=O
• Canonical SMILES: O=C1NC(=O)[C@@H]2[C@H]1CC=CC2
• InChI: InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)/t5-,6+
• InChIKey: CIFFBTOJCKSRJY-OLQVQODUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: (3aR,7aS)-3a,4,7,7a-tetrahydro-2H-isoindole-1,3-dione
• Synonyms: cis-4-Cyclohexene-1,2-dicarboximide; cis-1,2,3,6-Tetrahydrophthalimide; cis-3a,4,7,7a-Tetrahydro-1H-isoindole-1,3(2H)-dione; 1,2,3,6-四氢邻苯二甲酰亚胺; 顺式-1,2,3,6-四氢吩胺

Database IDs

• CAS Number: 1469-48-3
• EC Number: 215-999-0
• MDL Number: MFCD00005880
• Beilstein Number: 82338
• PubChem SID: 162242670; 24899967; 24897381
• PubChem CID: 92888

CALCULATED PROPERTIES

• Acid pKa: 10.417695
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.15598558
• LogD (pH = 7.4): 0.15557876
• Log P: 0.15599076
• Molar Refractivity: 39.9468 cm^3
• Polarizability: 15.078897 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129-133 °C(lit.)
• Flash Point: 178 °C; 352 °F; 352.4 °F

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 96%
• Grade: analytical standard
• Packaging: ampule of 5000 mg
• Empirical Formula (Hill Notation): C8H9NO2

DETAILS

Sigma Aldrich - T14206

Packaging
100 g in glass bottle