Phthalylglycine aldehyde

HCID 76201CAS 2913-97-5

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Basic information

Standard SMILES: O=CCN1C(=O)c2ccccc2C1=O
InChIKey: LMRDBJZQDUVCQH-UHFFFAOYSA-N
Molecular formula: C10H7NO3
Average molar mass: 189.17 g/mol
Monoisotopic mass: 189.04259308

Names & identifiers

Preferred name: Phthalylglycine aldehyde
IUPAC: 2-(1,3-dioxoisoindol-2-yl)acetaldehyde
English name: N-(2-Oxoethyl)phthalimide
Molecular formula: C10H7NO3
Molecular weight: 189.17

Names & synonyms

2913-97-5N-(2-Oxoethyl)phthalimidePhthalimidoacetaldehyde2-(1,3-dioxoisoindolin-2-yl)acetaldehydePhthalylglycine aldehydeN-(Formylmethyl)phthalimide2H-Isoindole-2-acetaldehyde, 1,3-dihydro-1,3-dioxo-PhthalimideacetaldehydePhthalimide, N-(formylmethyl)-2-phthalimidoacetaldehydeAcetaldehyde, phthalimido-N-Phthalylaminoacetaldehyde

Show more names

N-(2-Formyl)phthalimideRucaparib Intermediate 12-PhthalimidylacetaldehydePhthalimidoacetaldehyde>

1,3-dihydro-1,3-dioxo-2H-isoindole-2-acetaldehyde2-Isoindolineacetaldehyde, 1,3-dioxo-(1,3-DIOXO-1,3-DIHYDROISOINDOL-2-YL)ACETALDEHYDE2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetaldehydeIVQ56I91MSNSC 30242BRN 01541451,3-Dioxo-2-isoindolineacetaldehyde

Database identifiers

CAS: 2913-97-5
PubChem CID: 76201
DTXSID: DTXSID60183388
UNII: IVQ56I91MS
EC Number: 805-896-4
Nikkaji: J13.718I

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 54.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 263

Physicochemical properties

Melting point: 116 · 116-118°C
Boiling point: 324.3 · 324.3±25.0 °C(Predicted)
Density: 1.376 · 1.376±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
solubility: Chloroform (Slightly, Heated, Sonicated), Ethyl Acetate (Slightly)
form: Solid
pka: -2.45 · -2.45±0.20(Predicted)
color: White to Pale Yellow
InChI: InChI=1S/C10H7NO3/c12-6-5-11-9(13)7-3-1-2-4-8(7)10(11)14/h1-4,6H,5H2
InChIKey: LMRDBJZQDUVCQH-UHFFFAOYSA-N
SMILES: C1(=O)C2=C(C=CC=C2)C(=O)N1CC=O
FDA UNII: 56 I91MS · IVQ56I91MS
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 280 · P280-P301+P312-P305+P351+P338
RTECS: 5125000 · TI5125000
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 16.7% (1 of 6) of reports.

Danger

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 6 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.