4-Ethynylbenzonitrile

HCID 4547245CAS 3032-92-6

Substructure search Find similar structures

Basic information

Standard SMILES: C#Cc1ccc(C#N)cc1
InChIKey: LAGNMUUUMQJXBF-UHFFFAOYSA-N
Molecular formula: C9H5N
Average molar mass: 127.14 g/mol
Monoisotopic mass: 127.04219916

Names & identifiers

Preferred name: 4-Ethynylbenzonitrile
IUPAC: 4-ethynylbenzonitrile
English name: 4-Ethynylbenzonitrile
Molecular formula: C9H5N
Molecular weight: 127.14

Names & synonyms

4-Ethynylbenzonitrile3032-92-6DTXSID20404122RefChem:292707DTXCID20354976628-502-0Benzonitrile, 4-ethynyl-4-Cyanophenylacetylene4-Ethynylbenzonitrile 97MFCD049740584-Ethynyl-Bezonitrile4-cyano phenylacetylene

Show more names

4-Ethynylbenzonitrile 97%(4-Cyanophenyl)ethyne1-Cyano-4-ethynylbenzeneBenzonitrile, 4-ethynyl- (9CI)

SCHEMBL853731AKOS015836148CS-W007419AC-18651SY021679EN300-110379Z10692026744-ETHYNYLBENZONITRILE97

Database identifiers

CAS: 3032-92-6
PubChem CID: 4547245
DTXSID: DTXSID20404122
EC Number: 628-502-0
Nikkaji: J839.559D

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 23.8 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 191

Physicochemical properties

Melting point: 156 · 156-160 °C(lit.)
Boiling point: 230.2 · 230.2±23.0 °C(Predicted)
Density: 1.037 g/mL · 1.037 g/mL at 25 °C(lit.)
Flash point: 110 °C · >110 °C
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: Solid
color: Pale yellow
Water Solubility: Slightly soluble in water.
InChI: 1S/C9H5N/c1-2-8-3-5-9(7-10)6-4-8/h1,3-6H
InChIKey: LAGNMUUUMQJXBF-UHFFFAOYSA-N
SMILES: C#Cc1ccc(cc1)C#N
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi,Xn
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
HS Code: 2926907090 · 2926907090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 2926907090
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses4-Ethynylbenzonitrile is used as a synthetic fragment and as a test compound for cross-coupling reactions. It is used in the study of hydrogen bond formation in multifunctional molecules due to the presence of four hydrogen bonding sites. It is also involved in the preparation of 4-[(trimethylsilyl)ethynyl]benzonitrile.

General DescriptionThe water complexes formed with 4-ethynylbenzonitrile (4EBzN) were studied using IR-UV double resonance spectroscopy.