3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxylic acid
Basic information
- CAS
879442-52-1- Standard SMILES
Cc1ccc(-c2cc(C(=O)O)n[nH]2)o1- InChIKey
GOUUZIMECSCUHZ-UHFFFAOYSA-N- Molecular formula
- C9H8N2O3
- Average molar mass
- 192.17 g/mol
- Monoisotopic mass
- 192.05349212
Names & identifiers
- Preferred name
- 3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxylic acid
- IUPAC
- 5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxylic acid
- English name
- 5-(5-METHYLFURAN-2-YL)-1H-PYRAZOLE-3-CARBOXYLIC ACID
- Molecular formula
- C9H8N2O3
- Molecular weight
- 192.17
Names & synonyms
879442-52-13-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxylic acidRefChem:493826828-633-5909092-64-43-(5-methyl-2-furyl)-1H-pyrazole-5-carboxylic acid5-(5-methylfuran-2-yl)-1H-pyrazole-3-carboxylic acid5-(5-Methyl-furan-2-yl)-2H-pyrazole-3-carboxylic acidMFCD051700585-(5-Methyl-furan-2-yl)-2 H -pyrazole-3-carboxylic acidF3250-05751H-pyrazole-5-carboxylic acid, 3-(5-methyl-2-furanyl)-
Show more names
ZERO/006339BAS 09896601AF-399/410403895-(5-methyl-2-furyl)-1H-pyrazole-3-carboxylic acid1H-Pyrazole-3-carboxylic acid, 5-(5-methyl-2-furanyl)-5-(5-Methylfuran-2-yl)-1H-pyrazole-3-carboxylic acid ,97%
3-(5-methyl-2-furyl)pyrazole-5-carboxylic acidSMR000015271MLS000069128CHEMBL15866825-(5-methyl-furan-2-yl)-2 h-pyrazole-3-carboxylic acidDTXSID30920080HMS2392K24SMSSF-0163830
Database identifiers
- CAS
879442-52-1、909092-64-4- PubChem CID
- 651228
- DTXSID
DTXSID30920080- ChEMBL
CHEMBL1586682- EC Number
- 675-293-7、828-633-5
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 79.1 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 234
Physicochemical properties
- Boiling point
- 460.767 · 460.767±45.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.394 · 1.394±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- Store at room temperature
- pka
- 3.882 · 3.882±0.10(predicted)
- Appearance
- White to off-white Solid
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 315 · H315-H318
- Precautionary statements
- 264 · P264-P280-P302+P352-P362+P364-P332+P313-P305+P351+P338+P310
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 3 · 3/7-36/37
- HS Code
- 29331990 · 29331990
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)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Hazard information
Hazard Classes and Categories
Skin Irrit. 2 (100%)
Acute Tox. 4 (100%)
Safety data
- hs_code
- 29331990
- risk_code
- 20/21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- safety_code
- 3/7-36/37
- Hazard statements
- H315-H318
- Precautionary statements
- P264-P280-P302+P352-P362+P364-P332+P313-P305+P351+P338+P310
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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