N-(2,3-Epoxypropyl)phthalimide

HCID 21601

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Basic information

CAS: 5455-98-1
Standard SMILES: O=C1c2ccccc2C(=O)N1CC1CO1
InChIKey: DUILGEYLVHGSEE-UHFFFAOYSA-N
Molecular formula: C11H9NO3
Average molar mass: 203.19 g/mol
Monoisotopic mass: 203.05824315

Names & identifiers

Preferred name: N-(2,3-Epoxypropyl)phthalimide
IUPAC: 2-(oxiran-2-ylmethyl)isoindole-1,3-dione
English name: N-(2,3-Epoxypropyl)phthalimide
Molecular formula: C11H9NO3
Molecular weight: 203.19

Names & synonyms

5455-98-1N-(2,3-EPOXYPROPYL)PHTHALIMIDEN-Glycidylphthalimide2,3-Epoxypropylphthalimide1H-Isoindole-1,3(2H)-dione, 2-(oxiranylmethyl)-Denacol EX 731(Phthalimidomethyl)oxiraneN-(2,3-Epoxypropyl)-2-phthalimidePhthalimide, N-(2,3-epoxypropyl)-2-(Oxiranylmethyl)-1H-isoindole-1,3(2H)-dioneHSDB 6084NSC 7244

Show more names

(S)-2-(oxiran-2-ylmethyl)isoindoline-1,3-dione2-(OXIRAN-2-YLMETHYL)ISOINDOLINE-1,3-DIONE2-(oxiran-2-ylmethyl)isoindole-1,3-dioneDynole®denacolex731N-GLYCIDYPHTHALIMIDERivaroxaban Impurity 114

EINECS 226-710-2BRN 0171277WWD33Z178QAI3-50961NSC-7244n-(2,3-epoxypropan-1-yl)phthalimide1H-Isoindole-1,3(2H)-dione, 2-(2-oxiranylmethyl)-N-OXIRANYLMETHYLPHTHALIMIDE

Database identifiers

CAS: 5455-98-1
PubChem CID: 21601
DTXSID: DTXSID00884165
ChEMBL: CHEMBL2141360
UNII: WWD33Z178Q
EC Number: 226-710-2
Nikkaji: J219D

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 49.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 291

Physicochemical properties

Melting point: 92 · 92-98 °C(lit.)
Boiling point: 341.49 °C · 341.49°C (rough estimate)
Density: 1.2621 · 1.2621 (rough estimate)
refractive index: 1.495 · 1.4950 (estimate)
storage temp.: Refrigerator
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
pka: -2.24 · -2.24±0.20(Predicted)
form: Crystalline Powder
color: White to pale yellow
BRN: 171277 · 171277
InChI: 1S/C11H9NO3/c13-10-8-3-1-2-4-9(8)11(14)12(10)5-7-6-15-7/h1-4,7H,5-6H2
InChIKey: DUILGEYLVHGSEE-UHFFFAOYSA-N
SMILES: O=C1N(CC2CO2)C(=O)c3ccccc13
CAS DataBase Reference: 5455 · 5455-98-1(CAS DataBase Reference)
FDA UNII: 33 Z178Q · WWD33Z178Q
EPA Substance Registry System: 1 H-Isoindole-1,3 · 1H-Isoindole-1,3(2H)-dione, 2-(oxiranylmethyl)- (5455-98-1)
UNSPSC Code: 12162002 · 12162002
NACRES: 23 · NA.23
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 318 · H318
Precautionary statements: 280 · P280-P305+P351+P338
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 41 · 41
Safety Statements: 26 · 26-39
WGK Germany: 2 · 2
RTECS: 4950000 · TI4950000
F: 21 · 21
TSCA: TSCA listed
HS Code: 29251900 · 29251900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 1 · Eye Dam. 1
Hazardous Substances Data: 5455 · 5455-98-1(Hazardous Substances Data)