Basic information
- CAS
1314981-20-8- Standard SMILES
CC(C)(C)n1cncc1C=O- InChIKey
SHYXQTKUVHVKJW-UHFFFAOYSA-N- Molecular formula
- C8H12N2O
- Average molar mass
- 152.19 g/mol
- Monoisotopic mass
- 152.09496301
Names & identifiers
- Preferred name
- 1-tert-butyl-1H-imidazole-5-carbaldehyde
- IUPAC
- 3-tert-butylimidazole-4-carbaldehyde
Names & synonyms
1-tert-butyl-1H-imidazole-5-carbaldehyde1314981-20-8RefChem:436697866-170-01-(TERT-BUTYL)-1H-IMIDAZOLE-5-CARBALDEHYDESCHEMBL4033479SHYXQTKUVHVKJW-UHFFFAOYSA-N3-tert-butylimidazole-4-carbaldehydeAKOS006370767AT340383-tert-Butyl-3H-imidazole-4-carbaldehydeDB-363786
Show more names
CS-0223998EN300-1173789F646170Z1198729477
Database identifiers
- CAS
1314981-20-8- PubChem CID
- 21097315
- EC Number
- 866-170-0
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 34.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 151
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)
Related reactions
2 records
Compound notes
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