CAS 2644-94-2 1-Benzyl-3,5-dimethyl-1H-pyrazole-4-carbaldehyde (HCID 968934)

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Basic information

CAS: 2644-94-2
Standard SMILES: Cc1nn(Cc2ccccc2)c(C)c1C=O
InChIKey: KQZFABYWVRTOFK-UHFFFAOYSA-N
Molecular formula: C13H14N2O
Average molar mass: 214.26 g/mol
Monoisotopic mass: 214.11061307

Names & identifiers

Preferred name: 1-Benzyl-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
IUPAC: 1-benzyl-3,5-dimethylpyrazole-4-carbaldehyde
English name: 1-Benzyl-3,5-dimethyl-1H-pyrazole-4-carbaldehyde
Molecular formula: C13H14N2O
Molecular weight: 214.26

Names & synonyms

1-Benzyl-3,5-dimethyl-1H-pyrazole-4-carbaldehyde2644-94-2DTXSID90359534RefChem:227988DTXCID303105881-benzyl-3,5-dimethylpyrazole-4-carbaldehyde1H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-(phenylmethyl)-MFCD039885273,5-dimethyl-1-benzylpyrazole-4-carbaldehyde1H-Pyrazole-4-carboxaldehyde,3,5-dimethyl-1-(phenylmethyl)-1-Benzyl-3,5-dimethyl-1 H -pyrazole-4-carbaldehydeSCHEMBL3322315

Show more names

3,5-Dimethyl-1-(benzyl)-1H-pyrazol-4-carbaldehyde3,5-Dimethyl-1-(phenylmethyl)-1H-pyrazole-4-carboxaldehyde

KQZFABYWVRTOFK-UHFFFAOYSA-NCAA64494SBB079683STK125342AKOS000103067SY131325CS-0450335ST50271980

Database identifiers

CAS: 2644-94-2
PubChem CID: 968934
DTXSID: DTXSID90359534
Nikkaji: J2.040.372A

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 34.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 16
Formal charge: 0
Complexity: 238

Physicochemical properties

storage temp.: 2 · 2-8°C, stored under nitrogen
Appearance: White to off-white Solid
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301-H315-H319
Precautionary statements: 501 · P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405

Safety & regulation

Safety data

Signal word: Danger
Symbol(GHS): GHS06
Hazard statements: H301-H315-H319
Precautionary statements: P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P310+P330-P405