2-(1H-imidazol-5-yl)acetonitrile
Basic information
- CAS
18502-05-1- Standard SMILES
N#CCc1cnc[nH]1- InChIKey
DQZBHUXBFNBJLX-UHFFFAOYSA-N- Molecular formula
- C5H5N3
- Average molar mass
- 107.11 g/mol
- Monoisotopic mass
- 107.04834716
Names & identifiers
- Preferred name
- 2-(1H-imidazol-5-yl)acetonitrile
- IUPAC
- 2-(1H-imidazol-5-yl)acetonitrile
- English name
- 4(5)-Cyanomethylimidazole
- Molecular formula
- C5H5N3
- Molecular weight
- 107.11
Names & synonyms
2-(1H-imidazol-5-yl)acetonitrileRefChem:451437677-882-418502-05-12-(1H-Imidazol-4-yl)acetonitrile1H-Imidazole-5-acetonitrile4(5)-Cyanomethylimidazole2-(4-Imidazolyl)acetonitrileMFCD000703061H-Imidazol-4-ylacetonitrile(1H)Imidazole-4-acetonitrile4-cyanomethyl imidazole
Show more names
4-cyanomethylimidazole4-Imidazoleacetonitrile4-CyanoMethyl-1H-iMidazole2-(1H-Imidazol-4-yl)1H-IMidazole-5-acetonitri...4(5)-Cyanomethylimidazole >
MFCD058633811H-Imidazol-4-ylacetonitrile #1h-imidazole-4-acetonitrileAKOS005264657PB21883AS-33719Z1198166128(1H-Imidazol-4-yl)-Acetonitrile
Database identifiers
- CAS
18502-05-1- PubChem CID
- 571973
- DTXSID
DTXSID70341275- EC Number
- 677-882-4
- Nikkaji
- J534.048I
Properties
Computed structural properties
- XLogP
- -0.2
- Topological polar surface area
- 52.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 112
Physicochemical properties
- Melting point
- 142 °C · 142°C
- Boiling point
- 393.6 · 393.6±17.0 °C(Predicted)
- Density
- 1.228 · 1.228±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to crystal
- pka
- 12.58 · 12.58±0.10(Predicted)
- color
- White to Orange to Green
- Water Solubility
- Insoluble in water.
- Symbol(GHS)
- 6 · GHS06,GHS07
- Signal word
- Danger
- Hazard statements
- 301 · H301+H311+H331-H315-H319-H301-H335
- Precautionary statements
- 280 h-P305+P351+P338-P309-P310-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501 · P280h-P305+P351+P338-P309-P310-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501
- Hazard Codes
- Xn
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301+H311+H331 (14.3%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (85.7%)
Safety data
- ridadr
- 3439
- hs_code
- 29332900
- risk_code
- 20/21/22-22-36/37/38-25
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS07
- hazard_code
- Xn
- safety_code
- 22-36/37/39-45-36/37-26
- hazard_class
- 6.1
- packing_group
- III
- Hazard statements
- H301+H311+H331-H315-H319-H301-H335
- Precautionary statements
- P280h-P305+P351+P338-P309-P310-P261-P264-P270-P271-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313-P403+P233-P405-P501
Chemistry & industry
Applications
Uses(4-Imidazolyl)acetonitrile is used to produce 2-(1H-imidazol-4-yl)-3-phenyl-acrylonitrile at ambient temperature.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
2 records
Compound notes
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