CAS 950-81-2 2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde (HCID 70371)

Overview

4-Formyl-antipyrine is a member of pyrazoles and a ring assembly.

Names & identifiers

Preferred name: 2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehyde
IUPAC: 1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbaldehyde
English name: 4-ANTIPYRINECARBOXALDEHYDE
Molecular formula: C12H12N2O2
Molecular weight: 216.24

Names & synonyms

950-81-24-Formylantipyrine4-Formyl-antipyrineEINECS 213-452-0NSC 604082,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazole-4-carbaldehydeDTXSID10241720RefChem:442191DTXCID40164211213-452-01,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carbaldehyde4-Antipyrinecarboxaldehyde

Show more names

2,3-DiMethyl-4-forMyl-1-phenyl-5-pyrazoloneFebranineAntipyrinaldehydTIMTEC-BB SBB000559Antipyrine, 4-formyl-LABOTEST-BB LT000803921H-Pyrazole-4-carboxaldeSialyllactose Impurity 5

Antipyraldehyde1,5-dimethyl-3-oxo-2-phenylpyrazole-4-carbaldehyde1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxaldehydeMFCD000031444-Formyl Antipyrine1H-Pyrazole-4-carboxaldehyde, 2,3-dihydro-1,5-dimethyl-3-oxo-2-phenyl-NSC-60408AKOS001482867

Database identifiers

CAS: 950-81-2
PubChem CID: 70371
DTXSID: DTXSID10241720
ChEMBL: CHEMBL1705468
ChEBI: CHEBI:177038
UNII: Y9E78M8HLW
EC Number: 213-452-0
Nikkaji: J298.557H

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 40.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 16
Formal charge: 0
Complexity: 343

Physicochemical properties

Melting point: 162 · 162-165 °C (lit.)
Boiling point: 334.8 · 334.8±52.0 °C(Predicted)
Density: 1.292 · 1.292±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform (Slightly), Methanol (Slightly)
pka: -1.39 · -1.39±0.60(Predicted)
form: crystalline powder
color: Off white
Cosmetics Ingredients Functions: HAIR DYEING
InChI: 1S/C12H12N2O2/c1-9-11(8-15)12(16)14(13(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3
InChIKey: QFYZFYDOEJZMDX-UHFFFAOYSA-N
SMILES: [H]C(=O)C1=C(C)N(C)N(c2ccccc2)C1=O
CAS DataBase Reference: 950 · 950-81-2(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-36/37/39
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 2933199090 · 2933199090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.