Methyl 4-bromo-1H-pyrazole-3-carboxylate
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Basic information
- CAS
81190-89-8- Standard SMILES
COC(=O)c1[nH]ncc1Br- InChIKey
KWQDACZQHJCUNK-UHFFFAOYSA-N- Molecular formula
- C5H5BrN2O2
- Average molar mass
- 205.01 g/mol
- Monoisotopic mass
- 203.95344
Names & identifiers
- Preferred name
- Methyl 4-bromo-1H-pyrazole-3-carboxylate
- IUPAC
- methyl 4-bromo-1H-pyrazole-5-carboxylate
- English name
- 1H-Pyrazole-3-carboxylic acid, 4-bromo-, methyl ester
- Molecular formula
- C5H5BrN2O2
- Molecular weight
- 205.01
Names & synonyms
methyl 4-bromo-1H-pyrazole-3-carboxylate81190-89-8DTXSID50385177RefChem:355602DTXCID50336200640-582-9methyl 4-bromo-1H-pyrazole-5-carboxylate190263-20-84-Bromo-1H-pyrazole-3-carboxylic acid methyl ester1H-Pyrazole-3-carboxylic acid, 4-bromo-, methyl ester1639902-31-0MFCD00619124
Show more names
Methyl 3-broMo-1H-pyrazole-4-carboxylate4-BROMO-1H-PYRAZOLE-3-CARBOXYLI4-BROMO-1H-PYRAZOLE-3-CARBOXYLICACIDMETHYLESTERH-Pyrazole-3-carboxylic acid, 4-bromo-, methyl estermethyl 4-bromo-1H-pyrazole-5-carboxylate(SALTDATA: FREE)4-Bromo-3-(methoxycarbonyl)-1H-pyrazole, Methyl 4-bromo-1H-pyrazole-5-carboxylate
methyl 4-bromopyrazole-3-carboxylateMFCD004663264-BROMO-1H-PYRAZOLE-5-CARBOXYLIC ACID METHYL ESTER4-bromopyrazole-3-carboxylic acid methyl ester1H-PYRAZOLE-5-CARBOXYLIC ACID, 4-BROMO-, METHYL ESTERmethyl 4-bromopyrazSCHEMBL13726965SCHEMBL15519155
Database identifiers
- CAS
81190-89-8- PubChem CID
- 2828046
- DTXSID
DTXSID50385177- EC Number
- 640-582-9
Properties
Computed structural propertiesFilling in
- XLogP
- 1.1
- Topological polar surface area
- 55 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 142
Physicochemical properties
- Boiling point
- 318 ℃ · 318℃
- Density
- 1.781 · 1.781
- Flash point
- 146 ℃ · 146℃
- storage temp.
- 2 · 2-8°C
- pka
- 9.75 · 9.75±0.50(Predicted)
- Appearance
- Off-white to light brown Solid
- InChI
- InChI=1S/C5H5BrN2O2/c1-10-5(9)4-3(6)2-7-8-4/h2H,1H3,(H,7,8)
- InChIKey
- KWQDACZQHJCUNK-UHFFFAOYSA-N
- SMILES
- N1C=C(Br)C(C(OC)=O)=N1
- 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
- HazardClass
- IRRITANT
- HS Code
- 2933199090 · 2933199090
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 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (66.7%)
Safety data
- hs_code
- 2933199090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- IRRITANT
- Hazard statements
- H315-H319
- Precautionary statements
- P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313
Chemistry & industry
Applications
UsesMethyl 4-bromo-1H-pyrazole-3-carboxylate is a carboxylic acid ester organic compound, mainly used as a pharmaceutical intermediate.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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