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
Show more names
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
- Formal charge
- 0
- Complexity
- 226
Experimental & physicochemical properties
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
- pka
- -0.95 · -0.95±0.10(Predicted)
- form
- Solid
- color
- White
- InChI
- InChI=1S/C12H12N2O/c1-9-12(8-15)10(2)14(13-9)11-6-4-3-5-7-11/h3-8H,1-2H3
- InChIKey
- VOMRTQQGXWPTJK-UHFFFAOYSA-N
- SMILES
- N1(C2=CC=CC=C2)C(C)=C(C=O)C(C)=N1
- CAS DataBase Reference
- 22042 · 22042-79-1(CAS DataBase Reference)
- EPA Substance Registry System
- 1 H-Pyrazole-4-carboxaldehyde, · 1H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-phenyl- (22042-79-1)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
- Hazard Codes
- Xn,Xi
- Risk Statements
- 36 · 36/37/38-22
- Safety Statements
- 36 · 36/37/39-26-22
- TSCA
- TSCA listed
- HazardClass
- IRRITANT
- HS Code
- 29331990 · 29331990
Safety & regulation
GHS classification
GHS Classification
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
Safety data
- tsca
- TSCA listed
- hs_code
- 29331990
- risk_code
- 36/37/38-22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 36/37/39-26-22
- hazard_class
- IRRITANT
- Hazard statements
- H302-H312-H315-H319-H332-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Applications
Uses3,5-Dimethyl-4-formyl-1-phenylpyrazole (cas# 22042-79-1) is a compound useful in organic synthesis.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers41 total
Related reactions
Linked notes
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