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

• ChemBase ID: 148468
• Molecular Formular: C8H4ClNO2
• Molecular Mass: 181.57586
• Monoisotopic Mass: 180.99305605
• SMILES: c1ccc2c(c1)C(=O)N(C2=O)Cl
• Canonical SMILES: ClN1C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C8H4ClNO2/c9-10-7(11)5-3-1-2-4-6(5)8(10)12/h1-4H
• InChIKey: WDRFYIPWHMGQPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: N-chlorophthalimide
• Synonyms: N-Chlorophthalimide; 2-Chloroisoindoline-1,3-dione; N-氯代酞酰亚胺

Database IDs

• CAS Number: 3481-09-2
• EC Number: 222-459-8
• MDL Number: MFCD00023027
• PubChem SID: 24877568; 162242643
• PubChem CID: 18997

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4556376
• LogD (pH = 7.4): 1.4556376
• Log P: 1.4556376
• Molar Refractivity: 44.6511 cm^3
• Polarizability: 16.078592 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188-198 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 95+%; 96%; 97%
• Empirical Formula (Hill Notation): C8H4ClNO2

DETAILS

Sigma Aldrich - 528218

Packaging
25 g in glass bottle