CAS 6097-08-1 N-(5-Hexynyl)phthalimide (HCID 3346053)

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Basic information

CAS: 6097-08-1
Standard SMILES: C#CCCCCN1C(=O)c2ccccc2C1=O
InChIKey: WALVSJIWVWDFCU-UHFFFAOYSA-N
Molecular formula: C14H13NO2
Average molar mass: 227.26 g/mol
Monoisotopic mass: 227.09462866

Names & identifiers

Preferred name: N-(5-Hexynyl)phthalimide
IUPAC: 2-hex-5-ynylisoindole-1,3-dione
English name: 6-PHTHALIMIDO-1-HEXYNE
Molecular formula: C14H13NO2
Molecular weight: 227.26

Names & synonyms

6097-08-1N-(5-Hexynyl)phthalimideDTXSID80391665RefChem:362373DTXCID303425262-(hex-5-yn-1-yl)isoindoline-1,3-dione2-hex-5-ynylisoindole-1,3-dioneMFCD006713721H-Isoindole-1,3(2H)-dione, 2-(5-hexyn-1-yl)-N-5-hexynylphthalimideN-5-hexynyl phthalimideN-(5-hexynyl) phthalimide

Show more names

TIMTEC-BB SBB0089776-PHTHALIMIDO-1-HEXYNEN-HEX-5-YNYLPHTHALIMIDEN-(5-Hexynyl)phthalimide >=95%2-(hex-5-ynyl)isoindoline-1,3-dione(E)-3-(3-methoxyphenyl)prop-2-enoic acid

1H-Isoindole-1,3(2H)-dione, 2-(5-hexynyl)-SCHEMBL5046432-(hex-5-yn-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione2-hex-5-ynylisoindoline-1,3-dioneN-(5-Hexynyl)phthalimide, >=95%AKOS015898135SB64807AS-63685

Database identifiers

CAS: 6097-08-1
PubChem CID: 3346053
DTXSID: DTXSID80391665
Nikkaji: J2.186.065D

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 37.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 17
Formal charge: 0
Complexity: 342

Physicochemical properties

Melting point: 68 · 68-72 °C(lit.)
Boiling point: 360.2 · 360.2±25.0 °C(Predicted)
Density: 1.196 · 1.196±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
pka: -2.14 · -2.14±0.20(Predicted)
Appearance: White to off-white Solid
InChI: 1S/C14H13NO2/c1-2-3-4-7-10-15-13(16)11-8-5-6-9-12(11)14(15)17/h1,5-6,8-9H,3-4,7,10H2
InChIKey: WALVSJIWVWDFCU-UHFFFAOYSA-N
SMILES: O=C1N(CCCCC#C)C(=O)c2ccccc12
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Safety & regulation

Safety data

PPE: Eyeshields, Gloves
wgk: 3
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 10 - Combustible liquids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P301+P312-P302+P352-P304+P340-P305+P351+P338

Chemistry & industry

Applications · 3 items

Uses6-amino-1-hexyne was prepared from N-(5-Hexynyl)phthalimide which is the starting material. Used in the synthesis of Amino-alkyne.

UsesReactant for:TBAF-catalyzed monoreductionRuthenium-catalyzed hydrative conjugative addition to alkenesRegioselective nickel-catalyzed carbocyanation reactionsZinc-catalyzed intermolecular hydroaminationsCopper catalyzed cycloaddition with azides

General DescriptionN-(5-Hexynyl)phthalimide is an N-alkyl substituted phthalimide derivative.