Methyl 1-methylpyrrol-2-acetate

HCID 103992

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Basic information

CAS: 51856-79-2
Standard SMILES: COC(=O)Cc1cccn1C
InChIKey: CGYVDYLHQYNGFC-UHFFFAOYSA-N
Molecular formula: C8H11NO2
Average molar mass: 153.18 g/mol
Monoisotopic mass: 153.07897859

Names & identifiers

Preferred name: Methyl 1-methylpyrrol-2-acetate
IUPAC: methyl 2-(1-methylpyrrol-2-yl)acetate
English name: Methyl 1-methyl-2-pyrroleacetate
Molecular formula: C8H11NO2
Molecular weight: 153.18

Names & synonyms

51856-79-21H-Pyrrole-2-acetic acid, 1-methyl-, methyl esterMethyl 1-methylpyrrol-2-acetateEINECS 257-478-0DTXSID10199818RefChem:812762DTXCID70122309257-478-0Methyl 1-methyl-2-pyrroleacetatemethyl 2-(1-methyl-1H-pyrrol-2-yl)acetate1-Methylpyrrole-2-acetic Acid Methyl EsterMethyl 1-methylpyrrole-2-acetate

Show more names

LABOTEST-BB LT00455212N-methyl-2-pyrrole-acetateMETHYL,1-METHYL PYRROLEACETATEMethyl N-methyl-2-pyrroleacetateMethyl 1-methylpyrrol-2-ylacetate

methyl 2-(1-methylpyrrol-2-yl)acetateMethyl 1-methyl-1H-pyrrole-2-acetateMFCD00009752Methyl (1-methyl-1H-pyrrol-2-yl)acetateN-Methylpyrrole-2-acetic acid methyl esterBRD-K54833908-001-01-5Methyl1-methyl-2-pyrroleacetateAMY38129

Database identifiers

CAS: 51856-79-2
PubChem CID: 103992
DTXSID: DTXSID10199818
UNII: 8XGZ47K7K6
EC Number: 257-478-0
Nikkaji: J149.486D

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 31.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 11
Formal charge: 0
Complexity: 147

Physicochemical properties

Boiling point: 80 · 80-85 °C2 mm Hg(lit.)
Density: 1.064 g/mL · 1.064 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.501(lit.)
Flash point: 224 °F · 224 °F
storage temp.: 2 · 2-8°C
solubility: 8.3 g/L · 8.3 g/L (20°C)
pka: -3.42 · -3.42±0.70(Predicted)
form: clear liquid
color: Light yellow to Brown
Water Solubility: 8.3 g/L · 8.3 g/L (20 ºC)
InChI: InChI=1S/C8H11NO2/c1-9-5-3-4-7(9)6-8(10)11-2/h3-5H,6H2,1-2H3
InChIKey: CGYVDYLHQYNGFC-UHFFFAOYSA-N
SMILES: N1(C)C=CC=C1CC(OC)=O
LogP: 0.886 · 0.886 (est)
CAS DataBase Reference: 51856 · 51856-79-2(CAS DataBase Reference)
NIST Chemistry Reference: 1 H-Pyrrole-2-acetic · 1H-Pyrrole-2-acetic acid, 1-methyl-, methyl ester(51856-79-2)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
HS Code: 29333990 · 29333990

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 4.5% (2 of 44) of reports.

Warning

H315 (95.5%): 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 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationChemical: 1H-Pyrrole-2-acetic acid, 1-methyl-, methyl ester

Hazard Classes and CategoriesSkin Irrit. 2 (95.5%)

Safety data

wgk: 3
hs_code: 29333990
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-37/39
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313