2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethane-1-sulfonyl chloride

• ChemBase ID: 22383
• Molecular Formular: C10H8ClNO4S
• Molecular Mass: 273.69282
• Monoisotopic Mass: 272.98625642
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCS(=O)(=O)Cl
• Canonical SMILES: O=C1N(CCS(=O)(=O)Cl)C(=O)c2c1cccc2
• InChI: InChI=1S/C10H8ClNO4S/c11-17(15,16)6-5-12-9(13)7-3-1-2-4-8(7)10(12)14/h1-4H,5-6H2
• InChIKey: HCPVYBCAYPMANM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)ethane-1-sulfonyl chloride
• IUPAC Traditional name: 2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride
• Synonyms: 2-Phthalimidoethanesulfonyl chloride; 2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethanesulfonyl chloride; 2-(1,3-dioxoisoindolin-2-yl)ethanesulfonyl chloride; 2-(Phthalimido)ethanesulfonyl chloride; 2-苯二甲酰亚氨基乙烷磺酰氯

Database IDs

• CAS Number: 4403-36-5
• MDL Number: MFCD01861217
• PubChem SID: 160985690
• PubChem CID: 308739

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.70278615
• LogD (pH = 7.4): 0.70278615
• Log P: 0.70278615
• Molar Refractivity: 62.4695 cm^3
• Polarizability: 24.082453 Å^3
• Polar Surface Area: 71.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C; 156-160°C
• Partition Coefficient: 1.183
• Hydrophobicity(logP): 0.237

Safety Information

• Storage Warning: IRRITANT, CORROSIVE; Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%; 98%