5-Phenyl-1H-pyrazole-3-carbaldehyde
Basic information
- CAS
57204-65-6- Standard SMILES
O=Cc1cc(-c2ccccc2)n[nH]1- InChIKey
AWABRMSZZMDOEI-UHFFFAOYSA-N- Molecular formula
- C10H8N2O
- Average molar mass
- 172.18 g/mol
- Monoisotopic mass
- 172.06366288
Names & identifiers
- Preferred name
- 5-Phenyl-1H-pyrazole-3-carbaldehyde
- IUPAC
- 3-phenyl-1H-pyrazole-5-carbaldehyde
- English name
- 5-Phenyl-1H-pyrazole-3-carbaldehyde
- Molecular formula
- C10H8N2O
- Molecular weight
- 172.18
Names & synonyms
5-Phenyl-1H-pyrazole-3-carbaldehyde57204-65-6DTXSID60341764RefChem:537666DTXCID20292844831-295-13-phenyl-1H-pyrazole-5-carbaldehydeMFCD086699101H-Pyrazole-3-carboxaldehyde, 5-phenyl-3-phenylpyrazole-5-carbaldehydeSCHEMBL1869857SCHEMBL12364720
Show more names
P-0455-phenyl-1(2)H-pyrazole-3-carbaldehyde5-phenyl-1H-pyrazole-3-carbaldehyde5-phenyl-1H-pyrazole-3-carbaldehyde
SCHEMBL15362053AWABRMSZZMDOEI-UHFFFAOYSA-NHCA20465SBB073655STL411838AKOS002391223AKOS015901424AB46101
Database identifiers
- CAS
57204-65-6- PubChem CID
- 575563
- DTXSID
DTXSID60341764- EC Number
- 831-295-1
- Nikkaji
- J117.096A
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 178
Physicochemical properties
- Boiling point
- 420.4 · 420.4±33.0 °C(Predicted)
- Density
- 1.248 · 1.248±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 10.72 · 10.72±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H319-H332-H335-H315
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362
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, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H312-H319-H332-H335-H315
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P305+P351+P338-P337+P313P-P261-P271-P304+P340-P312-P280-P302+P352-P312-P322-P363-P501-P264-P280-P302+P352-P321-P332+P313-P362
Suppliers
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Related reactions
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Compound notes
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