3-(1-Methyl-1H-pyrrol-2-yl)-3-oxopropanenitrile

HCID 2777170CAS 77640-03-0

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Basic information

Standard SMILES: Cn1cccc1C(=O)CC#N
InChIKey: LJGLZWHJQFTJSS-UHFFFAOYSA-N
Molecular formula: C8H8N2O
Average molar mass: 148.16 g/mol
Monoisotopic mass: 148.06366288

Names & identifiers

Preferred name: 3-(1-Methyl-1H-pyrrol-2-yl)-3-oxopropanenitrile
IUPAC: 3-(1-methylpyrrol-2-yl)-3-oxopropanenitrile
English name: 3-(1-METHYL-1H-PYRROL-2-YL)-3-OXOPROPANENITRILE
Molecular formula: C8H8N2O
Molecular weight: 148.16

Names & synonyms

77640-03-03-(1-methyl-1H-pyrrol-2-yl)-3-oxopropanenitrileDTXSID50380400RefChem:273226DTXCID403314263-(1-methylpyrrol-2-yl)-3-oxopropanenitrile2-Cyanoacetyl-N-methylpyrroleMFCD015699843-(1-Methyl-1H-pyrrol-2-yl)-3-oxopropionitrile2-cyanoacetyl-1-methylpyrroleSCHEMBL922975LJGLZWHJQFTJSS-UHFFFAOYSA-N

Show more names

2-(CYANOACETYL)-1-METHYLPYRROLE2-(Cyanoacetyl)-1-methyl-1H-pyrrole1-Methyl-β-oxo-1H-pyrrole-2-propanenitrile1H-Pyrrole-2-propanenitrile, 1-methyl-β-oxo-

SBB086582AKOS001288267SB622461-methyl-beta-oxo-2-pyrrolpropionitriles101671-methyl-beta-oxo-2-pyrrolepropionitrileDB-075358CS-0206872

Database identifiers

CAS: 77640-03-0
PubChem CID: 2777170
DTXSID: DTXSID50380400
EC Number: 997-082-1
Nikkaji: J2.111.498G

Properties

Computed structural properties

XLogP: 0.6
Topological polar surface area: 45.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 11
Formal charge: 0
Complexity: 203

Physicochemical properties

Melting point: 110 °C · 110°C
Boiling point: 319.7 · 319.7±22.0 °C(Predicted)
Density: 1.08 · 1.08±0.1 g/cm3(Predicted)
storage temp.: Store at Room Tem.
form: Solid
pka: 8.63 · 8.63±0.10(Predicted)
CAS DataBase Reference: 77640 · 77640-03-0
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 271 · P271-P260-P280
Hazard Codes: Xi
HazardClass: IRRITANT
HS Code: 2933998090 · 2933998090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, 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.