CAS 94952-46-2 1-(5-Chloropyridin-2-yl)ethan-1-one (HCID 10154166)

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Basic information

CAS: 94952-46-2
Standard SMILES: CC(=O)c1ccc(Cl)cn1
InChIKey: VVYMEQBXUFPILB-UHFFFAOYSA-N
Molecular formula: C7H6ClNO
Average molar mass: 155.58 g/mol
Monoisotopic mass: 155.0137915

Names & identifiers

Preferred name: 1-(5-Chloropyridin-2-yl)ethan-1-one
IUPAC: 1-(5-chloro-2-pyridinyl)ethanone
English name: 1-(5-Chloropyridin-2-yl)ethanone
Molecular formula: C7H6ClNO
Molecular weight: 155.58

Names & synonyms

1-(5-CHLOROPYRIDIN-2-YL)ETHAN-1-ONERefChem:426414833-114-11-(5-chloropyridin-2-yl)ethanone94952-46-22-Acetyl-5-chloropyridineMFCD07375071Ethanone, 1-(5-chloro-2-pyridinyl)-1-(5-Chloro-2-pyridyl)ethanoneSCHEMBL1788326EX-A7846PDTXSID30436217

Show more names

KML-81KML-1131-(5-chloro-2-pyridinyl)ethanone1-(5-CHLOROPYRIDIN-2-YL)ETHANONE ISO 9001：2015 REACH

AMY7885VVYMEQBXUFPILB-UHFFFAVVYMEQBXUFPILB-UHFFFAOYSA-NAKOS006285359AB41101FS-3462AC-33333SY022264

Database identifiers

CAS: 94952-46-2
PubChem CID: 10154166
DTXSID: DTXSID30436217
EC Number: 833-114-1

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 30 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 138

Physicochemical properties

Boiling point: 236.8 · 236.8±20.0 °C(Predicted)
Density: 1.233 · 1.233±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
pka: 0.72 · 0.72±0.10(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C7H6ClNO/c1-5(10)7-3-2-6(8)4-9-7/h2-4H,1H3
InChIKey: VVYMEQBXUFPILB-UHFFFAOYSA-N
SMILES: C(=O)(C1=NC=C(Cl)C=C1)C
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
HS Code: 2933399990 · 2933399990

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)；Skin Irrit. 2 (66.7%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2933399990
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P