Basic information
- CAS
3034-50-2- Standard SMILES
O=Cc1cnc[nH]1- InChIKey
ZQEXIXXJFSQPNA-UHFFFAOYSA-N- Molecular formula
- C4H4N2O
- Average molar mass
- 96.089 g/mol
- Monoisotopic mass
- 96.03236275
Names & identifiers
- Preferred name
- 1H-Imidazole-4-carbaldehyde
- IUPAC
- 1H-Imidazole-5-carbaldehyde
- English name
- 1H-Imidazole-4-carbaldehyde
- Molecular formula
- C4H4N2O
- Molecular weight
- 96.09
Names & synonyms
1H-Imidazole-5-carbaldehyde4-FORMYLIMIDAZOLEImidazole-4-carbaldehyde4-IMIDAZOLECARBOXALDEHYDEIMIDAZOLE-4-CARBOXALDEHYDE4-imidazole formaldehyde4(5)-IMIDAZOLECARBOXALDEHYDE1H-IMIDAZOLE-4-CARBOXALDEHYDEFPFFecarboxaL
Database identifiers
- CAS
3034-50-2- PubChem CID
- 76428
- DTXSID
DTXSID70184427- UNII
- DWG32KT6XA
- EC Number
- 221-227-3
- Nikkaji
- J205.342J
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 74
Physicochemical properties
- Melting point
- 174 · 174-177 °C (lit.)
- Boiling point
- 367.8 · 367.8±15.0 °C(Predicted)
- Density
- 1.322 · 1.322±0.06 g/cm3(Predicted)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Soluble in DMSO, methanol.
- pka
- 11.05 · 11.05±0.10(Predicted)
- form
- Solid
- color
- Light Tan
- Sensitive
- Air Sensitive
- InChI
- InChI=1S/C4H4N2O/c7-2-4-1-5-3-6-4/h1-3H,(H,5,6)
- InChIKey
- ZQEXIXXJFSQPNA-UHFFFAOYSA-N
- SMILES
- C1NC(C=O)=CN=1
- CAS DataBase Reference
- 3034 · 3034-50-2(CAS DataBase Reference)
- FDA UNII
- 32 KT6XA · DWG32KT6XA
- UNSPSC Code
- 12352005 · 12352005
- 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,Xn
- Risk Statements
- 36 · 36/37/38-20/21/22
- Safety Statements
- 26 · 26-36-36/37/39
- WGK Germany
- 3 · 3
- Hazard Note
- Irritant
- HS Code
- 29332900 · 29332900
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (98%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (98%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (96%): 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 50 reports by companies from 9 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 (98%)；Eye Irrit. 2 (98%)；STOT SE 3 (96%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29332900
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi,Xn
- hazard_note
- Irritant
- safety_code
- 26-36-36/37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses1H-Imidazole-4-carbaldehyde is a 4-formyl derivative of imidazole used in the preparation of C17,20-lyase inhibitor for the treatment of androgen-dependent prostate cancer. It is also used in the synthesis of other biologically active compounds such as antimalarial drugs, fabrication of colorimetric chemosensor.
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
151 records
Compound notes
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