CAS 29079-00-3 4-Ethynyl-1,1'-biphenyl (HCID 34464)

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Basic information

CAS: 29079-00-3
Standard SMILES: C#Cc1ccc(-c2ccccc2)cc1
InChIKey: BPBNKCIVWFCMJY-UHFFFAOYSA-N
Molecular formula: C14H10
Average molar mass: 178.23 g/mol
Monoisotopic mass: 178.07825032

Overview

structure given in first source

Names & identifiers

Preferred name: 4-Ethynyl-1,1'-biphenyl
IUPAC: 1-ethynyl-4-phenylbenzene
English name: 4-Ethynyl-1,1'-biphenyl
Molecular formula: C14H10
Molecular weight: 178.23

Names & synonyms

4-Ethynyl-1,1'-biphenyl29079-00-34-Ethynylbiphenyl4-Biphenylacetyleneethynyl biphenylDTXSID40183326RefChem:98933DTXCID50105817689-836-01-ethynyl-4-phenylbenzene1,1'-Biphenyl, 4-ethynyl-4-ethynyl-biphenyl

Show more names

4-biphenylylacetylenely819794-ETHYNYL-14-ethynyl-bipheny1,1’-biphenyl,4-ethynyl1-(4-Biphenylyl)acetylene4-ethynyl-1,1'-biphenyl97%4-ethynyl-1,1'-biphenyl (4-ENB)

MFCD00102191CHEMBL374163(1,1'-Biphenyl-4-yl)acetylene4-ethynyl-1-phenylbenzene255056-59-84-Ethynyl Biphenyl(p-Phenyl)phenylacetylene4-Ethynyl-11'-biphenyl

Database identifiers

CAS: 29079-00-3
PubChem CID: 34464
DTXSID: DTXSID40183326
ChEMBL: CHEMBL374163
EC Number: 689-836-0

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 205

Physicochemical properties

Melting point: 88 · 88-91 °C(lit.)
Boiling point: 137 °C · 137 °C(Press: 3 Torr)
Density: 1.06 · 1.06±0.1 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: powder to crystal
color: White to Light yellow
InChI: InChI=1S/C14H10/c1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13/h1,3-11H
InChIKey: BPBNKCIVWFCMJY-UHFFFAOYSA-N
SMILES: C1(C2=CC=CC=C2)=CC=C(C#C)C=C1
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-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
rtecs: DV5290000
hs_code: 2902900000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36/37/39
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses4-Ethynyl-1,1'-biphenyl is a general reagent used in the alkynylation of indoles and C1 alkynylation of carbazoles. Also used in the synthesis of [3,2=c]coumarin derivatives using visible-light-promoted radical alkyne insertion.

Uses4-Ethynyl-1,1''-biphenyl is a general reagent used in the alkynylation of indoles and C1 alkynylation of carbazoles. Also used in the synthesis of [3,2=c]coumarin derivatives using visible-light-promoted radical alkyne insertion.