Basic information
- CAS
33965-80-9- Standard SMILES
N#CC(O)CCl- InChIKey
RDXMEUDCEWSFDP-UHFFFAOYSA-N- Molecular formula
- C3H4ClNO
- Average molar mass
- 105.52 g/mol
- Monoisotopic mass
- 104.9981414
Names & identifiers
- Preferred name
- 3-Chloro-2-hydroxypropanenitrile
- IUPAC
- 3-chloro-2-hydroxypropanenitrile
- English name
- 3-chloro-2-hydroxypropiononitrile
- Molecular formula
- C3H4ClNO
- Molecular weight
- 105.52
Names & synonyms
3-chloro-2-hydroxypropanenitrile33965-80-9DTXSID20955543RefChem:1067564DTXCID4013835343-Chloro-2-hydroxypropiononitrile3-Chlorolactonitrilebeta-ChlorolactonitrileLactonitrile, 3-chloro-Lactonitrile, beta-chloro-BRN 1742038EINECS 251-765-4
Show more names
2-Chloro-1-cyanoethanolPropanenitrile, 3-chloro-2-hydroxy-
3-03-00-00501 (Beilstein Handbook Reference)SCHEMBL686935RDXMEUDCEWSFDP-UHFFFAOYSA-NAKOS006280157NS00054771
Database identifiers
- CAS
33965-80-9- PubChem CID
- 94451
- DTXSID
DTXSID20955543- EC Number
- 251-765-4
- Nikkaji
- J41.589H
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 44 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 74.1
Physicochemical properties
- Boiling point
- 116 · 116-117 °C(Press: 13 Torr)
- Density
- 1.1589 · 1.1589 (rough estimate)
- refractive index
- 1.451 · 1.4510 (estimate)
- pka
- 10.16 · 10.16±0.20(Predicted)
Chemistry & industry
Suppliers3 total
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
成都诺维尔生物医药有限公司028-85255396 18302801538 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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