2-(2,2-diethoxyethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 91059
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: N1(CC(OCC)OCC)C(=O)c2c(cccc2)C1=O
• Canonical SMILES: CCOC(CN1C(=O)c2c(C1=O)cccc2)OCC
• InChI: InChI=1S/C14H17NO4/c1-3-18-12(19-4-2)9-15-13(16)10-7-5-6-8-11(10)14(15)17/h5-8,12H,3-4,9H2,1-2H3
• InChIKey: GEFXJJJQUSEHLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,2-diethoxyethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(2,2-diethoxyethyl)isoindole-1,3-dione
• Synonyms: N-(2,2-Diethoxyethyl)phthalimide; Phthalimidoacetaldehyde diethyl acetal; 2-(Phthalimido)acetaldehyde diethylacetal 98%; N-(2,2-二乙氧基乙基)邻苯二甲酰亚胺; 苯二酰亚氨乙醛二乙基乙缩醛

Database IDs

• CAS Number: 78902-09-7
• MDL Number: MFCD00005901
• Beilstein Number: 215793
• PubChem SID: 162077763; 24898483
• PubChem CID: 315286

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.862642
• LogD (pH = 7.4): 1.862642
• Log P: 1.862642
• Molar Refractivity: 70.5333 cm^3
• Polarizability: 26.605995 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-73°C; 71-74°C; 72-74 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C14H17NO4

DETAILS

Sigma Aldrich - P40204

Packaging
5 g in glass bottle