CAS 4403-36-5 2-Phthalimidoethanesulfonyl chloride (HCID 308739)

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Basic information

CAS: 4403-36-5
Standard SMILES: O=C1c2ccccc2C(=O)N1CCS(=O)(=O)Cl
InChIKey: HCPVYBCAYPMANM-UHFFFAOYSA-N
Molecular formula: C10H8ClNO4S
Average molar mass: 273.69 g/mol
Monoisotopic mass: 272.98625642

Names & identifiers

Preferred name: 2-Phthalimidoethanesulfonyl chloride
IUPAC: 2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chloride
English name: 2-Phthalimidoethanesulfonyl chloride
Molecular formula: C10H8ClNO4S
Molecular weight: 273.69

Names & synonyms

4403-36-52-Phthalimidoethanesulfonyl chlorideDTXSID10309016RefChem:265425DTXCID002601422-(1,3-Dioxoisoindolin-2-yl)ethanesulfonylchloride2-(1,3-dioxoisoindolin-2-yl)ethanesulfonyl chloride2-(1,3-dioxoisoindol-2-yl)ethanesulfonyl chlorideMFCD018612172-(phthalimido)ethanesulfonyl chloride2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethanesulfonyl chloride2-(1,3-Dioxo-2,3-Dihydro-1H-Isoindol-2-Yl)Ethane-1-Sulfonyl Chloride

Show more names

2-(1,3-dioxoisoindolin-2-yl)ethane-1-sulfonyl chlorideAKOS MSC-0752AKOS BBS-000045782-Phthalimidoethanesulfonyl chlorid2-Phthalimidoethanesulfonyl chloride - [P3032]2H-Isoindole-2-ethanesulfonyl chloride, 1,3-dihydro-1,3-dioxo-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)ethane-1-sulfonyl chloride

AC-64852-[2-(chlorosulfonyl)ethyl]benzo[c]azoline-1,3-dioneZ2353631312-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)-1-ethanesulfonyl chloride2-phthalimidoethanesulfonylchloride2-(phthalimido)NSC2184532-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-ethanesulfonyl chloride

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 79.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 17
Formal charge: 0
Complexity: 418

Physicochemical properties

Melting point: 158 · 158-163℃
Boiling point: 416.5 · 416.5±28.0 °C(Predicted)
Density: 1.585 · 1.585±0.06 g/cm3(Predicted)
vapor pressure: 0 · 0-0Pa at 20-50℃
storage temp.: 2 · 2-8°C
pka: -2.47 · -2.47±0.20(Predicted)
form: Slurry
color: Yellow to orange to brown
Water Solubility: Reacts with water.
Sensitive: Moisture Sensitive
Stability: Hygroscopic, Moisture Sensitive
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
SMILES: ClS(=O)(=O)CCN1C(=O)c2ccccc2C1=O
LogP: 1.12 · 1.12-2.44 at 25℃
CAS DataBase Reference

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (92.3%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 7 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationStatus: Active Update: 14-03-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/28001

Hazard Classes and CategoriesSkin Corr. 1B (92.3%)

Safety data

wgk: 3
ridadr: 3261
hs_code: 29251900
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xi,C
safety_code: 26-36/37/39-45-60
hazard_class: 8
Storage Class: 11 - Combustible Solids
packing_group: II
Hazard statements: H314
REACH Registrations: Active
Hazard Classifications: Skin Sens. 1
Precautionary statements: P280-P305+P351+P338-P310

Chemistry & industry

Applications

Uses2-(Phthalimido)ethanesulfonyl chloride is an important raw material and intermediate used in pharmaceuticals, agro based and dye stuff fields.