CAS 21667-62-9 3-(3-Chlorophenyl)-3-oxopropanenitrile (HCID 140855)

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Basic information

CAS: 21667-62-9
Standard SMILES: N#CCC(=O)c1cccc(Cl)c1
InChIKey: IUDFNNHFARLIPF-UHFFFAOYSA-N
Molecular formula: C9H6ClNO
Average molar mass: 179.6 g/mol
Monoisotopic mass: 179.01379149

Names & identifiers

Preferred name: 3-(3-Chlorophenyl)-3-oxopropanenitrile
IUPAC: 3-(3-chlorophenyl)-3-oxopropanenitrile
English name: 3-Chlorobenzoylacetonitrile
Molecular formula: C9H6ClNO
Molecular weight: 179.6

Names & synonyms

3-(3-chlorophenyl)-3-oxopropanenitrileRefChem:49191721667-62-93-Chlorobenzoylacetonitrile(3-chlorobenzoyl)acetonitrileMFCD000678912-(3-Chlorobenzoyl)acetonitrile3-CHLOROBENZOYLACETONITIRLE3-(3-chlorophenyl)-3-oxo-propanenitrileSCHEMBL1346933-(3-chlorophenyl)-3-oxo-propionitrileSY037741

Show more names

BUTTPARK 94\04-22m-Chlorophenacyl cyanide3-Chlorophenacyl cyanide3-Chlorobenzoylacetonitrole3-Chlorobenzoylacetonitrile 97%(3-Chlorobenzoyl)acetonitrile >β-Oxo-3-chlorobenzenepropanenitrile

C2581OLEYLACETATENSC31892beta-ketonitrile 5bMaybridge1_004670A46573'-Chloro-2-cyanoacetophenoneCHEMBL228247

Database identifiers

CAS: 21667-62-9
PubChem CID: 140855
DTXSID: DTXSID20176054
ChEMBL: CHEMBL228247
EC Number: 626-892-7
Nikkaji: J243.015K

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 40.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 218

Physicochemical properties

Melting point: 79 · 79-83 °C
Boiling point: 347.1 · 347.1±27.0 °C(Predicted)
Density: 1.257 · 1.257±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
pka: 7.12 · 7.12±0.10(Predicted)
color: White to Light yellow to Light orange
BRN: 2414476 · 2414476
InChI: InChI=1S/C9H6ClNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2
InChIKey: IUDFNNHFARLIPF-UHFFFAOYSA-N
SMILES: C1(=CC=CC(Cl)=C1)C(=O)CC#N
CAS DataBase Reference: 21667 · 21667-62-9(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 3276
hs_code: 29269090
risk_code: 36/37/38-20/21/22-22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Harmful/Irritant
safety_code: 26-36/37/39-36/37
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H302+H312+H332
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
Precautionary statements: P261-P264-P280-P301+P312-P302+P352+P312-P304+P340+P312

Chemistry & industry

Applications · 1 item

Uses3-Chlorobenzoylacetonitrile has been used in the synthesis biologically active 2-amino-3-benzoylthiophenes and pyrrolopyrimidines that are receptor agonist compounds. 3-Chlorobenzoylacetonitrile and other molecules in its class have also been used in the synthesis of 3-aryl-quinoxaline-2-carbonitrile 1,4-di-N-oxide derivatives as possible anti-tumor treatments.