CAS 1945-85-3 5-Ethynyl-2-methylpyridine (HCID 638197)

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Basic information

CAS: 1945-85-3
Standard SMILES: C#Cc1ccc(C)nc1
InChIKey: NKVINJAPLKEYQS-UHFFFAOYSA-N
Molecular formula: C8H7N
Average molar mass: 117.15 g/mol
Monoisotopic mass: 117.05784922

Names & identifiers

Preferred name: 5-Ethynyl-2-methylpyridine
IUPAC: 5-ethynyl-2-methylpyridine
English name: 5-ethynyl-2-Methylpyridine
Molecular formula: C8H7N
Molecular weight: 117.15

Names & synonyms

5-ethynyl-2-methylpyridine1945-85-3pyridine, 5-ethynyl-2-methyl-DTXSID80348553RefChem:102594DTXCID10299625893-905-2InChI=1/C8H7N/c1-3-8-5-4-7(2)9-6-8/h1,4-6H,2H5-ethynyl-2-methyl-pyridine2-methyl-5-ethynylpyridineMFCD106981382-methyl-5-ethynyl pyridine

Show more names

5-ethynyl-2-methylpyridine(WXC08791)

SCHEMBL503236SCHEMBL16288650NKVINJAPLKEYQS-UHFFFAOYSA-NAKOS012459095BS-50646DB-090925CS-0261503E84351

Database identifiers

CAS: 1945-85-3
PubChem CID: 638197
DTXSID: DTXSID80348553
EC Number: 108-547-8、893-905-2
Nikkaji: J1.170.648G

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 12.9 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 131

Physicochemical properties

Melting point: 51 · 51-52 °C
Boiling point: 64 · 64-66 °C(Press: 5 Torr)
Density: 1 · 1.00±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C, stored under nitrogen
pka: 4.43 · 4.43±0.10(Predicted)
form: solid
Appearance: White to off-white Solid
InChI: 1S/C8H7N/c1-3-8-5-4-7(2)9-6-8/h1,4-6H,2H3
InChIKey: NKVINJAPLKEYQS-UHFFFAOYSA-N
SMILES: CC1=CC=C(C#C)C=N1
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 CategoriesAcute Tox. 4 (100%)

Safety data

wgk: WGK 3
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H302-H315-H319-H335
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501