CAS 1443-80-7 4'-Cyanoacetophenone (HCID 74044)

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Basic information

CAS: 1443-80-7
Standard SMILES: CC(=O)c1ccc(C#N)cc1
InChIKey: NLPHXWGWBKZSJC-UHFFFAOYSA-N
Molecular formula: C9H7NO
Average molar mass: 145.16 g/mol
Monoisotopic mass: 145.05276384

Names & identifiers

Preferred name: 4'-Cyanoacetophenone
IUPAC: 4-acetylbenzonitrile
English name: 4-Acetylbenzonitrile
Molecular formula: C9H7NO
Molecular weight: 145.16

Names & synonyms

4-Acetylbenzonitrile1443-80-74'-CyanoacetophenoneP-CYANOACETOPHENONEp-Acetylbenzonitrile4-CyanoacetophenoneBenzonitrile, p-acetyl-Paracyanoacetophenone4-Cyanophenyl methyl ketoneEINECS 215-885-0DTXSID10162668RefChem:95950

Show more names

p-Cyanacetophenon4-AcetyLAKOS 904674-Cyano acetopheone4'-caynoacetophenone

DTXCID6085159215-885-0InChI=1/C9H7NO/c1-7(11)9-4-2-8(6-10)3-5-9/h2-5H,1HNLPHXWGWBKZSJC-UHFFFAOYSA-NBenzonitrile, 4-acetyl-4-AcetYl-BenzonitrileMFCD000018254-acetylbenznitrile

Database identifiers

CAS: 1443-80-7
PubChem CID: 74044
DTXSID: DTXSID10162668
ChEMBL: CHEMBL255115
UNII: K59SER3YLH
EC Number: 215-885-0
Nikkaji: J126.355B

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 40.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 193

Experimental & physicochemical properties

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP1.22

Physicochemical properties

Melting point: 56 · 56-59 °C(lit.)
Boiling point: 95 · 95-96°C 14mm
Density: 1.1555 · 1.1555 (rough estimate)
vapor pressure: 0.856 Pa · 0.856Pa at 25℃
refractive index: 1.45 · 1.4500 (estimate)
Flash point: 95 · 95-96°C/14mm
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Chloroform
form: Crystalline Mass or Crystalline Powder and Chunks
color: Light yellow to yellow-beige
Water Solubility: Soluble in chloroform. Insoluble in water.

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (95.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 27-02-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/21287

Hazard Classes and CategoriesAcute Tox. 4 (95.8%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 3276
hs_code: 29269090
risk_code: 22-36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Harmful/Irritant
safety_code: 36-36/37/39-26-22
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H302+H312

Chemistry & industry

Applications · 3 items

Uses4-Acetylbenzonitrile is used in the preparation of antimalarial isonitriles. It is also used for synthetic API such as anesthetic agents and anti-allergic agents.

Uses4-Acetylbenzonitrile can be used in the preparation of antimalarial isonitriles.

General DescriptionThe relaxation-assisted two-dimensional infrared (RA 2DIR) spectroscopy of 4-acetylbenzonitrile was analyzed.