Basic information
- CAS
513-96-2- Standard SMILES
N#CC(O)C(Cl)(Cl)Cl- InChIKey
UFVLRHXFRXZBHS-UHFFFAOYSA-N- Molecular formula
- C3H2Cl3NO
- Average molar mass
- 174.41 g/mol
- Monoisotopic mass
- 172.920197
Names & identifiers
- Preferred name
- 3,3,3-Trichloro-2-hydroxypropanenitrile
- IUPAC
- 3,3,3-trichloro-2-hydroxypropanenitrile
- English name
- 3,3,3-trichlorolactonitrile
- Molecular formula
- C3H2Cl3NO
- Molecular weight
- 174.41
Names & synonyms
Chloral cyanohydrinChloral hydrocyanideTrichlorolactonitrile3,3,3-trichloro-2-hydroxypropanenitrile513-96-2H4V24O06Q6Propanenitrile, 3,3,3-trichloro-2-hydroxy-DTXSID30870576RefChem:1065561DTXCID40818287Chlorocyanohydrin3,3,3-Trichlorolactonitrile
Show more names
3,3,3-trichloro-2-hydroxy-propionitrile3,3,3-Trichloro-2-hydroxypropiononitrile
EINECS 208-177-8BRN 1703122UNII-H4V24O06Q6Lactonitrile, 3,3,3-trichloro-4-03-00-00680 (Beilstein Handbook Reference)CHLOROCYANOHYDRIN [MI]SCHEMBL10575921CHLOROCYANOHYDRIN, (+/-)-
Database identifiers
- CAS
513-96-2- PubChem CID
- 101730
- DTXSID
DTXSID30870576- UNII
- H4V24O06Q6
- EC Number
- 208-177-8
- Nikkaji
- J2.624G
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 44 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 120
Physicochemical properties
- Melting point
- 61 °C · 61°C
- Boiling point
- 91 · 91-94 °C(Press: 0.4 Torr)
- Density
- 1.5338 · 1.5338 (rough estimate)
- refractive index
- 1.547 · 1.5470 (estimate)
- pka
- 8.87 · 8.87±0.20(Predicted)
- FDA UNII
- 4 V24O06Q6 · H4V24O06Q6
- EPA Substance Registry System
- 3 · Propanenitrile, 3,3,3-trichloro-2-hydroxy- (513-96-2)
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
3 records
Compound notes
Loading…