(2E)-3-(1-phenyl-1H-pyrazol-4-yl)prop-2-enoic acid
Basic information
- CAS
27268-04-8- Standard SMILES
O=C(O)/C=C/c1cnn(-c2ccccc2)c1- InChIKey
KCURVTCIOHHDNT-VOTSOKGWSA-N- Molecular formula
- C12H10N2O2
- Average molar mass
- 214.22 g/mol
- Monoisotopic mass
- 214.07422757
Names & identifiers
- Preferred name
- (2E)-3-(1-phenyl-1H-pyrazol-4-yl)prop-2-enoic acid
- IUPAC
- (E)-3-(1-phenylpyrazol-4-yl)prop-2-enoic acid
- English name
- 2-Propenoic acid, 3-(1-phenyl-1H-pyrazol-4-yl)-, (2E)-
- Molecular formula
- C12H10N2O2
- Molecular weight
- 214.22
Names & synonyms
(2E)-3-(1-phenyl-1H-pyrazol-4-yl)prop-2-enoic acidRefChem:396381899-209-527268-04-8(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoic Acid3-(1-phenyl-1H-pyrazol-4-yl)prop-2-enoic acidMLS000760877CHEMBL1388351DTXSID201331094HMS1741J08HMS2707M05AKOS000263689
Show more names
2-Propenoic acid, 3-(1-phenyl-1H-pyrazol-4-yl)-, (2E)-
AKOS025149126SMR000372186EN300-14664EN300-34469AB00617842-02(2E)-3-(1-phenyl-1H-pyrazol-4-yl)prop-2-enoicacidZ2895086384
Database identifiers
- CAS
27268-04-8- PubChem CID
- 7130993
- DTXSID
DTXSID201331094- ChEMBL
CHEMBL1388351- EC Number
- 899-209-5
- Nikkaji
- J481.784B
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 55.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 272
Experimental & physicochemical properties
Solubility25.1 [ug/mL] (The mean of the results at pH 7.4)
Physicochemical properties
- Boiling point
- 404.3 · 404.3±20.0 °C(Predicted)
- Density
- 1.19 · 1.19±0.1 g/cm3(Predicted)
- pka
- 4.08 · 4.08±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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