Phenylacetylene

HCID 10821CAS 28213-80-1

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Basic information

Standard SMILES: C#Cc1ccccc1
InChIKey: UEXCJVNBTNXOEH-UHFFFAOYSA-N
Molecular formula: C8H6
Average molar mass: 102.13 g/mol
Monoisotopic mass: 102.04695019

Names & identifiers

Preferred name: Phenylacetylene
IUPAC: ethynylbenzene
English name: Ethynylbenzene
Molecular formula: C8H6
Molecular weight: 102.13324

Names & synonyms

EthynylbenzenePHENYLACETYLENE536-74-3PhenylethyneBenzene, ethynyl-1-PhenylethynePhenylacetylidephenyl-acetylene239WSR2IBONSC-4957DTXSID1060211RefChem:596816

Show more names

DTXCID1041477208-645-1ethynyl-benzenephenyl acetyleneEthyne, phenyl-Acetylene, phenyl-126716-66-3C8H6

Database identifiers

CAS: 28213-80-1、536-74-3
PubChem CID: 10821
DTXSID: DTXSID1060211
ChEMBL: CHEMBL234833
ChEBI: CHEBI:167069
UNII: 239WSR2IBO
EC Number: 208-645-1
Nikkaji: J2.700.985I、J24.280B

Properties

Computed structural properties

XLogP: 2.5
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 98

Physicochemical properties

Melting point: -44.8 °C · -44.8 °C
Boiling point: 142 °C · 142°C
Density: 0.94 · 0.94
color: Oil
Symbol(GHS): 2 · GHS02,GHS07,GHS08
Signal word: Danger
Hazard statements: 226 · H226-H315-H319-H335-H350
Precautionary statements: 202 · P202-P210-P233-P303+P361+P353-P305+P351+P338-P308+P313
Toxicity: 50 ivn-mus: · LD50 ivn-mus: 100 mg/kg CSLNX* NX#04866

Safety & regulation

Safety data

Toxicity: LD50 ivn-mus: 100 mg/kg CSLNX* NX#04866
Signal word: Danger
Symbol(GHS): GHS02,GHS07,GHS08
Hazard statements: H226-H315-H319-H335-H350
Precautionary statements: P202-P210-P233-P303+P361+P353-P305+P351+P338-P308+P313