CAS 121697-66-3 3-Ethynylpyridine (HCID 186003)

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Basic information

CAS: 121697-66-3
Standard SMILES: C#Cc1cccnc1
InChIKey: CLRPXACRDTXENY-UHFFFAOYSA-N
Molecular formula: C7H5N
Average molar mass: 103.12 g/mol
Monoisotopic mass: 103.04219916

Names & identifiers

Preferred name: 3-Ethynylpyridine
IUPAC: 3-ethynylpyridine
English name: 3-ETHYNYLPYRIDINE
Molecular formula: C7H5N
Molecular weight: 103.12

Names & synonyms

3-ethynylpyridinepyridine, 3-ethynyl-121697-66-3DTXSID70947958RefChem:93886DTXCID401376206628-508-3838-945-3InChI=1/C7H5N/c1-2-7-4-3-5-8-6-7/h1,3-62510-23-83-PyridylacetyleneMFCD02177459

Show more names

3-Ethylnyl Pyridine3-Ethynylpyridine>Pyridine, 3-ethynyl-3-Ethynylpyridine,96%3-Ethynylpyridine 98%3-Ethynylpyridine, 97.5%3-Ethynylpyridine, 96% 1GR3-ETHYNYLPYRIDINE ISO 9001：2015 REACHPyridine, 3-ethynyl- (6CI, 7CI, 8CI, 9CI)

3-ethynyl-pyridineCHEMBL3946303-Pyridinylacetylene; 3-Pyridylacetylene; 3-Pyridylethyne3-ethynyl pyridinemeta-ethynylpyridine3-pyridyl acetylene3-(ethynyl)pyridinepyridin-3-ylacetylene

Database identifiers

CAS: 121697-66-3、2510-23-8
PubChem CID: 186003
DTXSID: DTXSID70947958
ChEMBL: CHEMBL394630
EC Number: 628-508-3、838-945-3
Nikkaji: J733.113D

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 12.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 8
Formal charge: 0
Complexity: 109

Physicochemical properties

Melting point: 39 · 39-40 °C (lit.)
Boiling point: 83 · 83-84 °C/30 mmHg (lit.)
Density: 1.02 · 1.02±0.1 g/cm3(Predicted)
Flash point: 134 °F · 134 °F
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
pka: 3.71 · 3.71±0.10(Predicted)
form: Low Melting Solid
color: Colorless to brownish
InChI: InChI=1S/C7H5N/c1-2-7-4-3-5-8-6-7/h1,3-6H
InChIKey: CLRPXACRDTXENY-UHFFFAOYSA-N
SMILES: C1=NC=CC=C1C#C
CAS DataBase Reference: 2510 · 2510-23-8(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 2 · GHS02,GHS07
Signal word: Danger

Safety & regulation

GHS classification

GHS Classification · 6 items

Danger

H228 (100%): Flammable solid [Danger Flammable solids]

P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, 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.

Danger

H228 (100%): Flammable solid [Danger Flammable solids]