2-ethyl-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 9777
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: C1(=O)c2c(C(=O)N1CC)cccc2
• Canonical SMILES: CCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C10H9NO2/c1-2-11-9(12)7-5-3-4-6-8(7)10(11)13/h3-6H,2H2,1H3
• InChIKey: JZDSOQSUCWVBMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-ethylisoindole-1,3-dione
• Synonyms: N-Ethylphthalimide; N-Ethylphthalimide; N-乙基酞亚胺; N-乙基邻苯二甲酰亚胺

Database IDs

• CAS Number: 5022-29-7
• EC Number: 225-707-3
• MDL Number: MFCD00014583
• Beilstein Number: 132094
• PubChem SID: 160973084
• PubChem CID: 21120

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2739071
• LogD (pH = 7.4): 1.2739071
• Log P: 1.2739071
• Molar Refractivity: 48.9601 cm^3
• Polarizability: 17.824894 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-78°C; 76-78°C

Safety Information

• Storage Warning: IRRITANT
• RTECS: TI5075000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: true; 是
• 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: 98%
• Empirical Formula (Hill Notation): C10H9NO2

DETAILS

MP Biomedicals - 05204883

MP Biomedicals Rare Chemical collection