Methyl 1H-pyrrole-1-carboxylate

HCID 77962CAS 4277-63-8

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Basic information

Standard SMILES: COC(=O)n1cccc1
InChIKey: MORALDOSFHZOQS-UHFFFAOYSA-N
Molecular formula: C6H7NO2
Average molar mass: 125.127 g/mol
Monoisotopic mass: 125.04767846

Names & identifiers

Preferred name: Methyl 1H-pyrrole-1-carboxylate
IUPAC: Methyl 1H-pyrrole-1-carboxylate
English name: Methyl pyrrole-1-carboxylate
Molecular formula: C6H7NO2
Molecular weight: 125.13

Names & synonyms

METHYL 1-PYRROLECARBOXYLATEN-METHYL PYRROLECARBOXYLATEMethyl pyrrole-1-carboxylateMethyl 1-pyrrolecarboxylate 98%N-Methyl pyrrolecarboxylate,95%METHYL 1H-PYRROLE-1-CARBOXYLATEMethyl 1H-pyrrole-1-carboxylate 97%PYRROLE-1-CARBOXYLIC ACID METHYL ESTER1H-Pyrrole-1-carboxylic acid methyl ester

Database identifiers

CAS: 4277-63-8
PubChem CID: 77962
DTXSID: DTXSID20195422
EC Number: 224-281-6
Nikkaji: J205.682H

Properties

Physicochemical properties

Melting point: 166 · 166-167°C
Boiling point: 180 °C770 · 180 °C770 mm Hg(lit.)
Density: 1.113 g/mL · 1.113 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.489(lit.)
Flash point: 140 °F · 140 °F
storage temp.: Room temperature.
pka: -6.1 · -6.10±0.70(Predicted)
form: liquid
InChI: 1S/C6H7NO2/c1-9-6(8)7-4-2-3-5-7/h2-5H,1H3
InChIKey: MORALDOSFHZOQS-UHFFFAOYSA-N
SMILES: COC(=O)n1cccc1
CAS DataBase Reference: 4277 · 4277-63-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H302
Precautionary statements: 210 · P210-P233-P240-P241-P242-P301+P312
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-22
Safety Statements: 24 · 24/25
RIDADR: 3272 · UN 3272 3/PG 3
WGK Germany: 3 · 3
Hazard Note: Irritant
HazardClass: 3 · 3
HS Code: 2933998090 · 2933998090
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 4 OralFlam · Acute Tox. 4 OralFlam. Liq. 3
Limited Quantities: 5 L · 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)

Safety & regulation

Safety data

wgk: 3
ridadr: UN 3272 3/PG 3
hs_code: 2933998090
risk_code: 36/37/38-22
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 24/25
hazard_class: 3
Storage Class: 3 - Flammable liquids
Hazard statements: H226-H302
Limited Quantities: 5.0 L (1.3 gallons) (liquid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Acute Tox. 4 OralFlam. Liq. 3
Precautionary statements: P210-P233-P240-P241-P242-P301+P312

Chemistry & industry

Applications · 2 items

UsesN-Carbomethoxypyrrole, is an alkyl pyrrolecarboxylate, used in the chemical synthesis of various compounds.

General DescriptionMethyl 1-pyrrolecarboxylate (M1PC) is an alkyl pyrrolecarboxylate. Its standard enthalpy of formation has been evaluated by calorimetric and computational determinations. Its reaction with pyrrole Grignard reagent and pyrrole-d4 Grignard reagent has been reported.