Basic information
- CAS
1197-13-3- Standard SMILES
COC(=O)c1ccc(C=O)[nH]1- InChIKey
PRCYHYGREGWAAN-UHFFFAOYSA-N- Molecular formula
- C7H7NO3
- Average molar mass
- 153.14 g/mol
- Monoisotopic mass
- 153.04259308
Names & identifiers
- Preferred name
- methyl 5-formyl-1H-pyrrole-2-carboxylate
- IUPAC
- methyl 5-formyl-1H-pyrrole-2-carboxylate
- English name
- 5-Formylpyrrole-2-carboxylic acid methyl ester
- Molecular formula
- C7H7NO3
- Molecular weight
- 153.14
Names & synonyms
1197-13-3methyl 5-formyl-1H-pyrrole-2-carboxylate1H-pyrrole-2-carboxylic acid, 5-formyl-, methyl esterDTXSID70923070RefChem:157684DTXCID401351935817-542-6InChI=1/C7H7NO3/c1-11-7(10)6-3-2-5(4-9)8-6/h2-4,8H,1HMETHYL 5-FORMYLPYRROLE-2-CARBOXYLATE5-Formylpyrrole-2-carboxylic acid methyl esterMFCD098785455-FORMYL-1H-PYRROLE-2-CARBOXYLIC ACID METHYL ESTER
Show more names
Methyl5-formylpyrrole-2-carboxylateMethyl 5-formylpyrrole-2-carboxylate, 97%, OT-8127
NSC244809Methyl5-formyl-1H-pyrrole-2-carboxylateSCHEMBL1004764PRCYHYGREGWAAN-UHFFFAOYSA-NALBB-034701AKOS006312039AB53956NSC-244809
Database identifiers
- CAS
1197-13-3- PubChem CID
- 316531
- DTXSID
DTXSID70923070- EC Number
- 817-542-6
- Nikkaji
- J1.695.731C
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 59.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 169
Physicochemical properties
- Melting point
- 96 °C · 96 °C
- Boiling point
- 313.2 · 313.2±27.0 °C(Predicted)
- Density
- 1.305 · 1.305±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- 13.36 · 13.36±0.50(Predicted)
- Appearance
- Off-white to light brown Solid
- InChI
- InChI=1S/C7H7NO3/c1-11-7(10)6-3-2-5(4-9)8-6/h2-4,8H,1H3
- InChIKey
- PRCYHYGREGWAAN-UHFFFAOYSA-N
- SMILES
- N1C(C=O)=CC=C1C(OC)=O
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
- 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
H315 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- hs_code
- 2933998090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Applications
UsesMethyl 5-formylpyrrole-2-carboxylate
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers81 total
杭州鸿喜生物医药科技有限公司18989489206 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
苏州启航生物科技有限公司18151111370 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
Related reactions
7 records
Compound notes
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