CAS 10147-11-2 Benzylacetylene (HCID 575753)

Names & identifiers

Preferred name: Benzylacetylene
IUPAC: prop-2-ynylbenzene
English name: 3-PHENYL-1-PROPYNE
Molecular formula: C9H8
Molecular weight: 116.16

Names & synonyms

3-Phenyl-1-propyne10147-11-2Propargylbenzeneprop-2-yn-1-ylbenzene(2-Propynyl)benzeneBenzylacetylene3-phenylpropyneBenzene, (2-propynyl)-benzene, 2-propynyl-EU32H24A0APROPYNE, 3-PHENYL-DTXSID00143941

Show more names

3-PHENYL-1-PROPYNE 97%3-benzene-1-propargyneBenzene, 2-propyn-1-yl-3-Phenyl-1-propyne, 97%, stab.

RefChem:566928DTXCID2066432629-124-9InChI=1/C9H8/c1-2-6-9-7-4-3-5-8-9/h1,3-5,7-8H,6Hprop-2-ynylbenzeneMFCD00134431(prop-2-yn-1-yl)benzene3-Phenyl-1-propyne (stabilised with BHT)

Database identifiers

CAS: 10147-11-2
PubChem CID: 575753
DTXSID: DTXSID00143941
UNII: EU32H24A0A
EC Number: 629-124-9
Nikkaji: J371.303B

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 109

Experimental & physicochemical properties

SpringerMaterials PropertiesDensity

Physicochemical properties

Boiling point: 75 °C20 · 75 °C20 mm Hg(lit.)
Density: 0.934 g/mL · 0.934 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.526(lit.)
Flash point: 126 °F · 126 °F
storage temp.: Flammables area
solubility: Chloroform (Sparingly), DMSO (Slightly)
form: Liquid
Specific Gravity: 0.934 · 0.934
color: Clear colorless to yellow
Stability: Volatile
InChI: 1S/C9H8/c1-2-6-9-7-4-3-5-8-9/h1,3-5,7-8H,6H2
InChIKey: NGKSKVYWPINGLI-UHFFFAOYSA-N
SMILES: C#CCc1ccccc1
CAS DataBase Reference: 10147 · 10147-11-2
FDA UNII: 32 H24A0A · EU32H24A0A
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Warning
Hazard statements: 226 · H226-H315-H319-H335
Precautionary statements: 210 · P210-P233-P240-P241-P303+P361+P353-P305+P351+P338
target organs: Respiratory system
PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
Hazard Codes: Xi
Risk Statements: 10 · 10-36/37/38
Safety Statements: 16 · 16-26-36/37/39-37/39
RIDADR: 3295 · UN 3295 3/PG 3
WGK Germany: 3 · 3
HazardClass: 3.2 · 3.2
PackingGroup: III
HS Code: 29029090 · 29029090
Storage Class: 3 · 3 - Flammable liquids
Hazard Classifications: 2 Flam · Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H226 (91.3%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesFlam. Liq. 3 (91.3%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3295 3/PG 3
hs_code: 29029090
risk_code: 10-36/37/38
Signal word: Warning
Symbol(GHS): GHS02,GHS07
hazard_code: Xi
safety_code: 16-26-36/37/39-37/39
hazard_class: 3.2
Storage Class: 3 - Flammable liquids
packing_group: III
target organs: Respiratory system
Hazard statements: H226-H315-H319-H335
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Precautionary statements: P210-P233-P240-P241-P303+P361+P353-P305+P351+P338

Chemistry & industry

Applications · 2 items

Uses3-Phenyl-1-propyne is used as a starting material in the synthesis of 4-phenyl-2-butyn-1-ol. It is also used in the preparation of beta-hydroxytriazoles and indoles.

General Description3-Phenyl-1-propyne is a 3-aryl-1-propyne. The electronic transition of the resonance-stabilized 1-phenylpropargyl radical, produced in a jet-cooled discharge of 3-phenyl-1-propyne, has been studied by laser-induced fluorescence excitation and dispersed single vibronic level fluorescence (SVLF) spectroscopy. The microwave rotational spectrum of 3-phenyl-1-propyne (propargyl benzene) has been studied and its stable conformation is reported to have coplanar carbon atoms. Reaction of N-methyl-N-phenylhydrazine or N-phenylhydrazine with 3-phenyl-1-propyne is reported to yield indoles. 3-Phenyl-1-propyne is reported to react with styrene oxide and sodium azide, to afford β-hydroxytriazoles.