Basic information
- CAS
2199-52-2- Standard SMILES
CCOC(=O)c1cc(C)[nH]c1C- InChIKey
NOCOMGOGAJYTPH-UHFFFAOYSA-N- Molecular formula
- C9H13NO2
- Average molar mass
- 167.2 g/mol
- Monoisotopic mass
- 167.09462866
Overview
Ethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate is a member of pyrroles.
Names & identifiers
- Preferred name
- Ethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate
- IUPAC
- ethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate
- English name
- Ethyl2,5-dimethylpyrrole-3-carboxylate
- Molecular formula
- C9H13NO2
- Molecular weight
- 167.21
Names & synonyms
ethyl 2,5-dimethyl-1H-pyrrole-3-carboxylate2199-52-2RefChem:593491852-697-3Ethyl 2,5-Dimethylpyrrole-3-carboxylateETHYL2,5-DIMETHYLPYRROLE-3-CARBOXYLATEMFCD000223762,5-Dimethyl-1H-pyrrole-3-carboxylic acid ethyl ester1H-Pyrrole-3-carboxylic acid, 2,5-dimethyl-, ethyl esterNSC19437Maybridge3_006824Ethyl2,5-dimethyl-1H-pyrrole-3-carboxylate
Show more names
Compound Fr142802,5-dimethyl-1H-pyrrole-3-carboxylateEthyl 2,5-dimethylpyrrole-3-carbxoylate2,5-Dimethylpyrrole-3-carboxylic acid ethyl ester
MLS000862054orb3170204CHEMBL1699272SCHEMBL10747580DTXSID40176415CHEBI:194785NOCOMGOGAJYTPH-UHFFFAOYSA-NHMS1450G04
Database identifiers
- CAS
2199-52-2- PubChem CID
- 137482
- DTXSID
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 42.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 170
Experimental & physicochemical properties
Solubility24.7 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Melting point
- 118 · 118-119℃
- Boiling point
- 307 ℃ · 307℃
- Density
- 1.08 · 1.080
- refractive index
- 1.468 · 1.4680 (estimate)
- Flash point
- 140 ℃ · 140℃
- storage temp.
- 2 · 2-8°C
- pka
- 16.87 · 16.87±0.50(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P301+P312-P261
- HS Code
- 2933998090 · 2933998090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P301+P312-P261
Chemistry & industry
Suppliers24 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
武汉凯威斯科技有限公司86-027-67849912 · [email protected]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
苏州启航生物科技有限公司18151111370
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
上海卡洛化学有限公司21-33526724 18930996265 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
南京合巨药业有限公司25-57027686 17372956142 · [email protected]
武汉凯威斯科技有限公司027-67849912 · [email protected]
常州合晶化工有限公司85528066 13775048983 · [email protected]
烟台盛凯伦化学科技有限公司13356901049 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
Capot Chemical Co.,Ltd.+86-（0）57185586718 +86-13336195806 · [email protected]
Related reactions
1 records
Compound notes
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