1H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-phenyl-

HCID 89179CAS 22042-79-1

Basic information

Standard SMILES
Cc1nn(-c2ccccc2)c(C)c1C=O
InChIKey
VOMRTQQGXWPTJK-UHFFFAOYSA-N
Molecular formula
C12H12N2O
Average molar mass
200.24 g/mol
Monoisotopic mass
200.09496301

Names & identifiers

Preferred name
1H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-phenyl-
IUPAC
3,5-dimethyl-1-phenylpyrazole-4-carbaldehyde
English name
3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE
Molecular formula
C12H12N2O
Molecular weight
200.24

Names & synonyms

3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carbaldehyde22042-79-11H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-phenyl-3,5-dimethyl-1-phenyl-1h-pyrazole-4-carboxaldehydeDTXSID9066756EINECS 244-750-9RefChem:439075DTXCID8036601244-750-93,5-dimethyl-1-phenylpyrazole-4-carbaldehydeMFCD000513963,5-Dimethyl-1-phenylpyrazole-4-carboxaldehyde
Show more names
AKOS BBS-00002526TIMTEC-BB SBB003547OTAVA-BB BB7110952621Alitretinoin Impurity 93,5-dimethyl-1-phenyl-4-pyrazolecarboxaldehyde
1H-Pyrazole-4-carboxaldehyde,3,5-dimethyl-1-phenyl-3,5-dimethyl-1-phenyl-pyrazole-4-carbaldehyde3,5-dimethyl-4-formyl-1-phenylpyrazole3,5-dimethyl-1-phenyl-4-formylpyrazoleYP9D77F7PYMLS000769663AKOS PAO-0284AURORA 23355

Database identifiers

CAS
22042-79-1
PubChem CID
89179
DTXSID
DTXSID9066756
ChEMBL
CHEMBL1376252
UNII
YP9D77F7PY
EC Number
244-750-9
Nikkaji
J285.421J

Properties

Computed structural properties

XLogP
2.4
Topological polar surface area
34.9 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
15

Experimental & physicochemical properties

Solubility23.1 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Melting point
125 · 125-128 °C
Boiling point
337.96 °C · 337.96°C (rough estimate)
Density
1.1131 · 1.1131 (rough estimate)
refractive index
1.666 · 1.6660 (estimate)
storage temp.
2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility
soluble in DMSO, Methanol

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 3 reports by companies from 3 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 CategoriesAcute Tox. 4 (33.3%);Acute Tox. 4 (33.3%);Skin Irrit. 2 (100%);Eye Irrit. 2A (100%);Acute Tox. 4 (33.3%);STOT SE 3 (100%)

Safety data

tsca
TSCA listed
hs_code
29331990
risk_code
36/37/38-22
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xn,Xi

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-phenyl-: ACTIVE

Applications

Uses3,5-Dimethyl-4-formyl-1-phenylpyrazole (cas# 22042-79-1) is a compound useful in organic synthesis.

Suppliers41 total

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]

Related reactions

8 records

Linked notes

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