1,3-dihydro-1,3-dioxo-2H-isoindole-2-propionyl chloride

HCID 86966

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 17137-11-0
Standard SMILES: O=C(Cl)CCN1C(=O)c2ccccc2C1=O
InChIKey: ZEQHPUCQCWTFRP-UHFFFAOYSA-N
Molecular formula: C11H8ClNO3
Average molar mass: 237.64 g/mol
Monoisotopic mass: 237.0192708

Names & identifiers

Preferred name: 1,3-dihydro-1,3-dioxo-2H-isoindole-2-propionyl chloride
IUPAC: 3-(1,3-dioxoisoindol-2-yl)propanoyl chloride
English name: 1,3-dihydro-1,3-dioxo-2H-isoindole-2-propionyl chloride
Molecular formula: C11H8ClNO3
Molecular weight: 237.64

Names & synonyms

1,3-Dihydro-1,3-dioxo-2H-isoindole-2-propionyl chloride3-(1,3-dioxoisoindol-2-yl)propanoyl chlorideQ8D9N4EZF3EINECS 241-195-42h-isoindole-2-propanoyl chloride, 1,3-dihydro-1,3-dioxo-DTXSID301690731,3-DIHYDRO-1,3-DIOXO-2H-ISOINDOLE-2-PROPANOYL CHLORIDERefChem:72673DTXCID0091564241-195-417137-11-03-(1,3-Dioxoisoindolin-2-yl)propanoyl chloride

Show more names

3-Phthalimidylpropanoic acid chloride1-(2-Phthalimidopropionyl)chloride - [P1001]3-(1,3-Dioxo-2-isoindolinyl)propanoyl Chloride

1-(2-Phthalimidopropionyl)chlorideMFCD000230953-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-propionyl chloride3-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl chloridebeta-phthalimidopropionic acid chloride3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)propanoyl chloride3-Phthalimidopropanoyl Chloride (Technical Grade)3-Phthalimidopropionyl Chloride; 3-Phthalimidoylpropionyl Chloride; Phthaloyl-beta-alanyl Chloride; beta-Phthalimidopropionic Acid Chloride; 3-(1,3-Dioxo-1,3-dihydroisoindol-2-yl)propionyl Chloride;3-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoyl Chloride

Database identifiers

CAS: 17137-11-0
PubChem CID: 86966
DTXSID: DTXSID30169073
UNII: Q8D9N4EZF3
EC Number: 241-195-4
Nikkaji: J307.695D

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 54.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 318

Physicochemical properties

Melting point: 107 · 107-108 °C
Boiling point: 369.3 · 369.3±25.0 °C(Predicted)
Density: 1.438 · 1.438±0.06 g/cm3(Predicted)
solubility: Chloroform (Slightly), DMSO (Slightly, Sonicated)
pka: -2.29 · -2.29±0.20(Predicted)
form: Solid
color: White to Off-White
Stability: Moisture Sensitive
InChI: 1S/C11H8ClNO3/c12-9(14)5-6-13-10(15)7-3-1-2-4-8(7)11(13)16/h1-4H,5-6H2
InChIKey: ZEQHPUCQCWTFRP-UHFFFAOYSA-N
SMILES: ClC(=O)CCN1C(=O)c2c(cccc2)C1=O
FDA UNII: 8 D9N4EZF3 · Q8D9N4EZF3
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H317
Precautionary statements: 280 · P280-P301+P310
Hazard Codes: T
Risk Statements: 25 · 25
Safety Statements: 45 · 45
RIDADR: 2811 · UN 2811 6.1 / PGIII
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 OralSkin · Acute Tox. 3 OralSkin Sens. 1

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P316, P302+P352, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (100%)

Safety data

ridadr: UN 2811 6.1 / PGIII
risk_code: 25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T
safety_code: 45
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301-H317
Hazard Classifications: Acute Tox. 3 OralSkin Sens. 1
Precautionary statements: P280-P301+P310