3-Butenenitrile, 2-hydroxy-
Basic information
- CAS
5809-59-6- Standard SMILES
C=CC(O)C#N- InChIKey
WKFMHXZXCCJSJK-UHFFFAOYSA-N- Molecular formula
- C4H5NO
- Average molar mass
- 83.09 g/mol
- Monoisotopic mass
- 83.03711378
Names & identifiers
- Preferred name
- 3-Butenenitrile, 2-hydroxy-
- IUPAC
- 2-hydroxybut-3-enenitrile
- English name
- 2-hydroxy-3-butenenitrile
- Molecular formula
- C4H5NO
- Molecular weight
- 83.09
Names & synonyms
5809-59-62-Hydroxy-3-butenenitrileVinylglycolonitrileAkroleinkyanhydrin [Czech]Acrolein, cyanohydrinGlycolonitrile, vinyl-Akroleinkyanhydrin1-Hydroxyallylkyanid1-Hydroxyallylkyanid [Czech]EINECS 227-371-3BRN 17401943-BUTENENITRILE, 2-HYDROXY-
Show more names
Vinyl glyconitrileAcrolein cyanohydrin1-Cyano-2-propen-1-ol1-Cyano-1-hydroxy-2-propene
3-03-00-00686 (Beilstein Handbook Reference)RefChem:499470227-371-32-hydroxybut-3-enenitrile2-HYDROXYPROPENENITRILE2-Hydroxy-3-butennitrilSCHEMBL642467SCHEMBL1934906
Database identifiers
- CAS
5809-59-6- PubChem CID
- 22060
- DTXSID
DTXSID90973673- ChEMBL
CHEMBL2271405- EC Number
- 227-371-3
- Nikkaji
- J15.122J
Properties
Computed structural properties
- XLogP
- 0.2
- Topological polar surface area
- 44 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 89
Physicochemical properties
- Boiling point
- 152.16 °C · 152.16°C (rough estimate)
- Density
- 1.0989 · 1.0989 (rough estimate)
- refractive index
- 1.455 · 1.4550 (estimate)
- pka
- 10.57 · 10.57±0.20(Predicted)
- Symbol(GHS)
- 7 · GHS07,GHS06
- Signal word
- Danger
- Hazard statements
- 319 · H319-H335-H301-H331-H315-H311
- Precautionary statements
- 264 · P264-P270-P301+P310-P321-P330-P405-P501-P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P361-P363-P405-P501-P264-P280-P302+P352-P321-P332+P313-P362
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 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS06
- Hazard statements
- H319-H335-H301-H331-H315-H311
- Precautionary statements
- P264-P270-P301+P310-P321-P330-P405-P501-P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P264-P280-P305+P351+P338-P337+P313P-P280-P302+P352-P312-P322-P361-P363-P405-P501-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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