1-Methyl-1H-pyrrole-2-carbaldehyde

HCID 14504
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Basic information

CAS
1192-58-1
Standard SMILES
Cn1cccc1C=O
InChIKey
OUKQTRFCDKSEPL-UHFFFAOYSA-N
Molecular formula
C6H7NO
Average molar mass
109.13 g/mol
Monoisotopic mass
109.05276384

Overview

1-Methyl-2-pyrrolecarboxaldehyde is an arenecarbaldehyde.

Names & identifiers

Preferred name
1-Methyl-1H-pyrrole-2-carbaldehyde
IUPAC
1-methylpyrrole-2-carbaldehyde
English name
N-Methylpyrrole-2-carboxaldehyde
Molecular formula
C6H7NO
Molecular weight
109.13

Names & synonyms

1-Methyl-1H-pyrrole-2-carbaldehydeRefChem:76214InChI=1/C8H10ClNO/c1-2-3-7(11)8-6(9)4-5-10-8/h4-5,10H,2-3H2,1H1192-58-11-Methylpyrrole-2-carboxaldehydeN-Methylpyrrole-2-carboxaldehyde1-Methylpyrrole-2-carbaldehyde1H-Pyrrole-2-carboxaldehyde, 1-methyl-N-Methyl-2-pyrrolecarboxaldehyde1-Methyl-2-pyrrolecarboxaldehyde1-Methyl-1H-pyrrole-2-carboxaldehyde2-Formyl-1-methylpyrrole
Show more names
AURORA KA-4242AKOS BBS-000032111-methylformylpyrrole
MFCD000030871-Methyl-2-formylpyrroleNSC 72386M0HYH3D7SX1-Methyl-2-pyrrolaldehydeN-methylpyrrole-2-carbaldehydeN-METHYL-2-FORMYLPYRROLE1-methylpyrrole-2-carboxyaldehyde

Database identifiers

CAS
1192-58-1
PubChem CID
14504
DTXSID
DTXSID20152338
ChEMBL
CHEMBL2229659
ChEBI
CHEBI:193607
UNII
M0HYH3D7SX
EC Number
214-755-0
Nikkaji
J40.761E

Properties

Computed structural properties

XLogP
0.5
Topological polar surface area
22 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
1
Heavy atoms
8

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.012-1.018
Flavoring AgentsEU Flavoring substances
Solubility · 2 items

Soluble in water

Soluble (in ethanol)

Boiling Point · 2 items

87.00 to 90.00 °C. @ 22.00 mm Hg

192-194º

Physicochemical properties

Boiling point
87 · 87-90 °C/22 mmHg (lit.)
Density
1.016 g/mL · 1.016 g/mL at 25 °C (lit.)
refractive index
20 · n20/D 1.560
FEMA
4332 · 4332 | 1-METHYL-1H-PYRROLE-2-CARBOXALDEHYDE
FLAVIS Number
14.163 · 14.163 | 1-Methylpyrrole-2-carboxaldehyde
Flash point
162 °F · 162 °F

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 67.2% (90 of 134) of all reports.

Warning

H315 (32.8%): 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 134 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Chemical: 1H-Pyrrole-2-carboxaldehyde, 1-methyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Hazard Classes and CategoriesSkin Irrit. 2 (32.8%)

Safety data

F
8-10-23
PPE
Eyeshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
rtecs
UX9350000
hs_code
29339990
risk_code
36/37/38

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

Use Classification · 2 items

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Applications

UsesN-Methyl-2-pyrrolecarboxaldehyde was used to prepare 3-(1-methyl-1H-pyrrol-2-yl)propanoic acid.

Upstream & downstream products

Suppliers100 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
苏州道澜生物医药科技有限公司15952404857 · [email protected]
上海凌富药物研究有限公司+86(21)5895 0110 19945755304 · [email protected]
湖北威德利化学试剂有限公司181-6332-1995 18062128043 · [email protected]

Additional notes

DefinitionChEBI: 1-Methyl-2-pyrrolecarboxaldehyde is an arenecarbaldehyde.

Related reactions

63 records
New reaction record

Compound notes

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