Basic information
- CAS
21125-22-4- Standard SMILES
N#CCc1nccn1Cc1ccccc1- InChIKey
BMZHQSYXCWLVBE-UHFFFAOYSA-N- Molecular formula
- C12H11N3
- Average molar mass
- 197.24 g/mol
- Monoisotopic mass
- 197.09529736
Names & identifiers
- Preferred name
- (1-benzyl-1H-imidazol-2-yl)acetonitrile
- IUPAC
- 2-(1-benzylimidazol-2-yl)acetonitrile
- English name
- (1-Benzyl-1H-imidazol-2-yl)acetonitrile
- Molecular formula
- C12H11N3
- Molecular weight
- 197.24
Names & synonyms
21125-22-4(1-benzyl-1H-imidazol-2-yl)acetonitrileDTXSID70355812RefChem:204445DTXCID403068712-(1-benzyl-1H-imidazol-2-yl)acetonitrile2-(1-benzylimidazol-2-yl)acetonitrile1H-Imidazole-2-acetonitrile, 1-(phenylmethyl)-N-benzyl-2-cyanomethylimidazoleSCHEMBL9715226BMZHQSYXCWLVBE-UHFFFAOYSA-NWAA12522
Show more names
1-BENZYL-2-CYANOMETHYL IMIDAZOLE1- Benzyl -1H-imidazole-2-acetonitrile
MFCD00234790SBB092180AKOS0013415452-[1-benzylimidazol-2-yl]ethanenitrileDA-20256CS-0243582EN300-26599G44579
Database identifiers
- CAS
21125-22-4- PubChem CID
- 817477
- DTXSID
DTXSID70355812- EC Number
- 101-519-6
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 41.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 236
Physicochemical properties
- Boiling point
- 382.2 · 382.2±25.0 °C(Predicted)
- Density
- 1.08 · 1.08±0.1 g/cm3(Predicted)
- pka
- 5.58 · 5.58±0.31(Predicted)
Safety & regulation
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): 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 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)
Chemistry & industry
Suppliers1 total
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
2 records
Compound notes
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