5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furoic acid
Basic information
- CAS
312310-14-8- Standard SMILES
Cc1cc(C)n(Cc2ccc(C(=O)O)o2)n1- InChIKey
BPVDCRCAORFYHG-UHFFFAOYSA-N- Molecular formula
- C11H12N2O3
- Average molar mass
- 220.22 g/mol
- Monoisotopic mass
- 220.08479225
Names & identifiers
- Preferred name
- 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furoic acid
- IUPAC
- 5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid
- English name
- 5-(3,5-Dimethyl-pyrazol-1-ylmethyl)-furan-2-carboxylic acid
- Molecular formula
- C11H12N2O3
- Molecular weight
- 220.22
Names & synonyms
312310-14-85-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furoic acid5-(3,5-Dimethyl-pyrazol-1-ylmethyl)-furan-2-carboxylic acid5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]furan-2-carboxylic acid5-[(3,5-dimethylpyrazol-1-yl)methyl]furan-2-carboxylic acid5-((3,5-Dimethyl-1H-pyrazol-1-yl)methyl)furan-2-carboxylic acidMFCD018577235-[(3,5-dimethylpyrazolyl)methyl]furan-2-carboxylic acidOprea1_352222MLS000039781CHEMBL1424303SCHEMBL28857665
Show more names
AKOS B001067AKOS PAO-0022TIMTEC-BB SBB009193ART-CHEM-BB B001067ASINEX-REAG BAS 083020592-Furancarboxylic acid, 5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-2-furoic acid(SALTDATA: FREE)
DTXSID20349721HMS2166D22HMS3323D20ALBB-003764BBL008883SBB009193STK095655AKOS000142346
Database identifiers
- CAS
312310-14-8- PubChem CID
- 658387
- DTXSID
DTXSID20349721- ChEMBL
CHEMBL1424303- EC Number
- 675-287-4
Properties
Computed structural properties
- XLogP
- 1.6
- Topological polar surface area
- 68.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 272
Physicochemical properties
- Boiling point
- 417 · 417.0±45.0 °C(Predicted)
- Density
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- pka
- 3.19 · 3.19±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H335-H319
- Precautionary statements
- 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
- Hazard Codes
- Xi,Xn
- Risk Statements
- 22 · 22
- HazardClass
- IRRITANT
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
- risk_code
- 22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_class
- IRRITANT
- Hazard statements
- H315-H335-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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