2,3,3-Trichloro-2-propenenitrile

HCID 85331

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Basic information

CAS: 16212-28-5
Standard SMILES: N#CC(Cl)=C(Cl)Cl
InChIKey: RIMSDWNIRWMXBC-UHFFFAOYSA-N
Molecular formula: C3Cl3N
Average molar mass: 156.39 g/mol
Monoisotopic mass: 154.90963204

Names & identifiers

Preferred name: 2,3,3-Trichloro-2-propenenitrile
IUPAC: 2,3,3-trichloroprop-2-enenitrile
English name: Trichloroacrylonitrile
Molecular formula: C3Cl3N
Molecular weight: 156.4

Names & synonyms

TrichloroacrylonitrileTrichloropropenenitrile16212-28-52,3,3-Trichloro-2-propenenitrileC6XDJ3B45YDTXSID9021681RefChem:1059164DTXCID1016812-Propenenitrile, 2,3,3-trichloro-2,3,3-trichloroprop-2-enenitrileAcrylonitrile, trichloro-TL 391

Show more names

TL-391

BRN 17012152,3,3-trichloroacrylonitrileAcrylonitrile, 2,3,3-trichloro-Trichlorethen Cyanidetrichloro-acrylonitrileUNII-C6XDJ3B45Y3-02-00-01247 (Beilstein Handbook Reference)SCHEMBL1344020

Database identifiers

CAS: 16212-28-5
PubChem CID: 85331
DTXSID: DTXSID9021681
UNII: C6XDJ3B45Y
Nikkaji: J90.481C

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 7
Formal charge: 0
Complexity: 136

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Melting point: 18 · 18-20 °C
Boiling point: 151 · 151-153 °C(Press: 750 Torr)
Density: 1.6561 · 1.6561 (estimate)
FDA UNII: 6 XDJ3B45Y · C6XDJ3B45Y
EPA Substance Registry System: 2 · 2-Propenenitrile, 2,3,3-trichloro- (16212-28-5)
Toxicity: 2000 mg/m3/10M · LCLo ihl-mus: 2000 mg/m3/10M NDRC** NDCrc-132,OCT42