2-(4-Chlorophenyl)-2-oxoethyl thiocyanate

HCID 88013

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Basic information

CAS: 19339-59-4
Standard SMILES: N#CSCC(=O)c1ccc(Cl)cc1
InChIKey: JSIQRJQKMVTGJN-UHFFFAOYSA-N
Molecular formula: C9H6ClNOS
Average molar mass: 211.67 g/mol
Monoisotopic mass: 210.98586249

Names & identifiers

Preferred name: 2-(4-Chlorophenyl)-2-oxoethyl thiocyanate
IUPAC: [2-(4-chlorophenyl)-2-oxoethyl] thiocyanate
English name: 4-Chlorophenacyl thiocyanate
Molecular formula: C9H6ClNOS
Molecular weight: 211.67

Names & synonyms

2-(4-Chlorophenyl)-2-oxoethyl thiocyanateEINECS 242-972-0DTXSID80172936NSC 45262NSC 100737RefChem:457365DTXCID4095427242-972-019339-59-44-chlorophenacyl thiocyanate1-(4-chlorophenyl)-2-thiocyanatoethanone[2-(4-chlorophenyl)-2-oxoethyl] thiocyanate

Show more names

4-Chlorophenacyl thiocyanate,98%4-CHLOROBENZOYLMETHYL THIOCYANATEβ-Oxo-4-chlorophenethyl thiocyanateThiocyanic acid 2-(4-chlorophenyl)-2-oxoethyl ester4-Chlorophenacyl thiocyanate, 4'-Chloro-2-thiocyanatoacetophenone

4-Chlorophenacylthiocyanate1-(4-chlorophenyl)-2-thiocyanatoethan-1-oneMFCD00019771[2-(4-chlorophenyl)-2-oxoethyl]thiocarbonitrile1-(4-chlorophenyl)-2-(cyanosulfanyl)ethan-1-oneNSC45262Cyto5H8SCHEMBL1038187

Database identifiers

CAS: 19339-59-4
PubChem CID: 88013
DTXSID: DTXSID80172936
EC Number: 242-972-0
Nikkaji: J242.773G

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 66.2 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 227

Physicochemical properties

Melting point: 133 · 133-137 °C
Boiling point: 381.3 · 381.3±22.0 °C(Predicted)
Density: 1.35 · 1.350±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
CAS DataBase Reference: 19339 · 19339-59-4(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H317
Precautionary statements: 280 · P280-P271
Hazard Codes: Xn,Xi
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 36 · 36/37/39-26
HazardClass: IRRITANT
HS Code: 2930909899 · 2930909899

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.