1-Phenyl-1H-pyrazole-4-carbaldehyde

HCID 952089
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Basic information

CAS
54605-72-0
Standard SMILES
O=Cc1cnn(-c2ccccc2)c1
InChIKey
PHVRLPFVPVKYOI-UHFFFAOYSA-N
Molecular formula
C10H8N2O
Average molar mass
172.18 g/mol
Monoisotopic mass
172.06366288

Names & identifiers

Preferred name
1-Phenyl-1H-pyrazole-4-carbaldehyde
IUPAC
1-phenylpyrazole-4-carbaldehyde
English name
1-Phenyl-1H-pyrazole-4-carbaldehyde
Molecular formula
C10H8N2O
Molecular weight
172.18

Names & synonyms

1-Phenyl-1H-pyrazole-4-carbaldehyde54605-72-0DTXSID50359212RefChem:76933DTXCID903102661-Phenyl-1H-pyrazole-4-carboxaldehyde1-phenylpyrazole-4-carbaldehyde1-PHENYLPYRAZOLE-4-CARBOXALDEHYDEMFCD021795681H-Pyrazole-4-carboxaldehyde, 1-phenyl-1H-Pyrazole-4-carboxaldehyde,1-phenyl-1923860-91-6
Show more names
AKOS PAO-0282AKOS BBS-00006876CHEMBRDG-BB 4301500TIMTEC-BB SBB0105391-phenypyrazole-4-carbaldehyde1-phenyl-4-pyrazolecarboxaldehyde1-Phenyl-1H-pyrazol-4-carbaldehyd1-Phenyl-1H-pyrazol-4-carbaldehyde
SCHEMBL70114orb3022903TPL0092PHVRLPFVPVKYOI-UHFFFAOYSA-Nphenyl-1H-pyrazole-4-carbaldehydeALBB-000104SBB010539STK120826

Database identifiers

CAS
54605-72-0
PubChem CID
952089
DTXSID
DTXSID50359212
EC Number
664-295-3
Nikkaji
J1.245.807J

Properties

Computed structural properties

XLogP
1.4
Topological polar surface area
34.9 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
13

Physicochemical properties

Melting point
84 · 84-88 °C
Boiling point
312.7 · 312.7±15.0 °C(Predicted)
Density
1.15 · 1.15±0.1 g/cm3(Predicted)
storage temp.
2 · under inert gas (nitrogen or Argon) at 2–8 °C
solubility
soluble in Toluene
pka
-2.57 · -2.57±0.10(Predicted)

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)

Safety data

wgk
3
hs_code
29339900
risk_code
36/37/38-20/21/22
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xi

Chemistry & industry

Applications

Uses1-Phenylpyrazole-4-carboxaldehyde is used to synthesize phenyl-pyrazolyl acrylic acid benzylidene carbohydrazide derivatives with antichagasic activities. It is also used to prepare ORL1 receptor antagonists.

Upstream & downstream products

Suppliers86 total

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Compound Net Biotechnology Inc.15266686121 · [email protected]

Related reactions

17 records
New reaction record

Compound notes

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