Basic information
- Standard SMILES
COC(=O)c1ccc[nH]1- InChIKey
VONGYFFEWFJHNP-UHFFFAOYSA-N- Molecular formula
- C6H7NO2
- Average molar mass
- 125.13 g/mol
- Monoisotopic mass
- 125.04767847
Names & identifiers
- Preferred name
- Methyl pyrrole-2-carboxylate
- IUPAC
- methyl 1H-pyrrole-2-carboxylate
- English name
- Methyl 2-pyrrolecarboxylate
- Molecular formula
- C6H7NO2
- Molecular weight
- 125.13
Names & synonyms
Methyl 1H-pyrrole-2-carboxylate1193-62-0Methyl pyrrole-2-carboxylate1H-pyrrole-2-carboxylic acid, methyl ester3BEG2CK3LUUNII-3BEG2CK3LUNSC-481311H-Pyrrole-2-carboxylic acid,methyl esterDTXSID501524072-(formic acid methyleester)pyrroleNSC 48131RefChem:158016
Show more names
RARECHEM AL BF 01742 - pyrrole Methyl forMateMethyl 1H-pyrrol-2-carboxylateMethylPyrrole-2-carboxylate>Methyl 2-pyrrolecarboxylate 97%Pyrrole-2-carboxylic Acid Methyl Ester
DTXCID5074898Methyl 1H-pyrrole-2-carboxylic acid629-314-1InChI=1/C6H7NO2/c1-9-6(8)5-3-2-4-7-5/h2-4,7H,1HVONGYFFEWFJHNP-UHFFFAOYSA-NMethyl 2-pyrrolecarboxylateMFCD00817048Methyl1H-pyrrole-2-carboxylate
Database identifiers
- CAS
1193-62-0- PubChem CID
- 136930
- DTXSID
DTXSID50152407- ChEBI
CHEBI:194949- UNII
- 3BEG2CK3LU
- EC Number
- 629-314-1
- Nikkaji
- J475.081K
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 42.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 114
Experimental & physicochemical properties
Kovats Retention Index2058；2058
Physicochemical properties
- Melting point
- 74 · 74-78 °C(lit.)
- Boiling point
- 104 · 104-105 °C(Press: 9 Torr)
- Density
- 1.184 · 1.184±0.06 g/cm3(Predicted)
- storage temp.
- Inert atmosphere,Room Temperature
- solubility
- Chloroform (Slightly), DMSO (Slightly)
- form
- Solid
- pka
- 15.16 · 15.16±0.50(Predicted)
- color
- Light Beige
- Water Solubility
- Soluble in water.
- InChI
- InChI=1S/C6H7NO2/c1-9-6(8)5-3-2-4-7-5/h2-4,7H,1H3
- InChIKey
- VONGYFFEWFJHNP-UHFFFAOYSA-N
- SMILES
- N1C=CC=C1C(OC)=O
- LogP
- 1.17 · 1.170
- FDA UNII
- 3 BEG2CK3LU · 3BEG2CK3LU
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37
- WGK Germany
- 3 · 3
- HazardClass
- IRRITANT
- HS Code
- 29339900 · 29339900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29339900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
DescriptionMethyl 2-pyrrolecarboxylate is a crystalline or powder,It can be used as an organic reagent and can be obtained by the reaction of pyrrole with dimethyl carbonate.
UsesMethyl 1H-Pyrrole-2-carboxylate is an intermediate used to prepare pyrrolyl aryl sulfones with activity against HIV-1. It is also used in the synthesis of diaryl pyrrolecarboxylates as combretastatin A-4/lamellarin T hybrids with anti-mitotic and cytotoxic activity.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Additional notes
DefinitionChEBI: Methyl 1H-pyrrole-2-carboxylate is a member of pyrroles.
Related reactions
116 records
Linked notes
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