CAS 932-62-7 3-Acetyl-1-methylpyrrole (HCID 523057)

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Basic information

CAS: 932-62-7
Standard SMILES: CC(=O)c1ccn(C)c1
InChIKey: SZYIVZGXCXFXDN-UHFFFAOYSA-N
Molecular formula: C7H9NO
Average molar mass: 123.15 g/mol
Monoisotopic mass: 123.06841391

Overview

3-Acetyl-1-methylpyrrole has been reported in Nicotiana tabacum with data available.

Names & identifiers

Preferred name: 3-Acetyl-1-methylpyrrole
IUPAC: 1-(1-methylpyrrol-3-yl)ethanone
English name: 3-ACETYL-1-METHYLPYRROLE
Molecular formula: C7H9NO
Molecular weight: 123.15

Names & synonyms

3-Acetyl-1-methylpyrrole1-(1-methylpyrrol-3-yl)ethanoneDTXSID00335147RefChem:419840DTXCID50286236932-62-71-(1-Methyl-1H-pyrrol-3-yl)ethanone1-(1-methyl-1H-pyrrol-3-yl)ethan-1-oneMFCD000115631-(1-methyl-1H-pyrrol-3-yl)-ethanone3-acetyl-1-methyl-1H-pyrroleEthanone, 1-(1-methyl-1H-pyrrol-3-yl)-

Show more names

Acetylmethylpyrrole1-methyl-3-acetyl pyrrole1-Methyl-3-acetyl-1H-pyrrole3-Acetyl-1-methylpyrrole 99%3-ACETYL-1-METHYLPYRROLE 98+%1-(1-methyl-pyrrol-3-yl)-ethanoneMETHYL 1-METHYL-3-PYRROLYL KETONE

3-acetyl-N-methylpyrrole1-methyl-3-acetylpyrroleSCHEMBL334557SZYIVZGXCXFXDN-UHFFFAOYSA-3-Acetyl-1-methylpyrrole, 99%AKOS000343555FA62800SB62203

Database identifiers

CAS: 932-62-7
PubChem CID: 523057

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 22 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 122

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Boiling point: 148 · 148-150 °C15 mm Hg(lit.)
Density: 1.038 g/mL · 1.038 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.538(lit.)
Flash point: 230 °F · >230 °F
pka: -5.84 · -5.84±0.70(Predicted)
form: liquid
Specific Gravity: 1.061 · 1.061.038
InChI: 1S/C7H9NO/c1-6(9)7-3-4-8(2)5-7/h3-5H,1-2H3
InChIKey: SZYIVZGXCXFXDN-UHFFFAOYSA-N
SMILES: CC(=O)c1ccn(C)c1
LogP: 0.968 · 0.968 (est)
CAS DataBase Reference: 932 · 932-62-7(CAS DataBase Reference)
UNSPSC Code

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.