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

• ChemBase ID: 34401
• Molecular Formular: C10H8ClNO2
• Molecular Mass: 209.62902
• Monoisotopic Mass: 209.02435618
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCl
• Canonical SMILES: ClCCN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C10H8ClNO2/c11-5-6-12-9(13)7-3-1-2-4-8(7)10(12)14/h1-4H,5-6H2
• InChIKey: ZPHGARLYQHMNTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-(2-chloroethyl)isoindole-1,3-dione
• Synonyms: 2-(2-Chloroethyl)-1H-isoindole-1,3(2H)-dione; N-(2-Chloroethyl)phthalimide; 2-(2-Chloroethyl)-1H-isoindole-1,3(2H)-dione; 2-(2-Chloroethyl)-1H-isoindole-1,3-dione; N-(2-氯乙基)邻苯二甲酰亚胺

Database IDs

• CAS Number: 6270-06-0
• MDL Number: MFCD00129356
• PubChem SID: 24861695; 160997708
• PubChem CID: 234274

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.581589
• LogD (pH = 7.4): 1.581589
• Log P: 1.581589
• Molar Refractivity: 53.5548 cm^3
• Polarizability: 19.702759 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethanol
• Apperance: White Solid
• Melting Point: 82-84 °C(lit.)

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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): C10H8ClNO2

DETAILS

Sigma Aldrich - 349658

Packaging
5, 25 g in glass bottle