Phenyl-3-pyridinylmethanone

HCID 21540

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Basic information

CAS: 5424-19-1
Standard SMILES: O=C(c1ccccc1)c1cccnc1
InChIKey: RYMBAPVTUHZCNF-UHFFFAOYSA-N
Molecular formula: C12H9NO
Average molar mass: 183.21 g/mol
Monoisotopic mass: 183.06841391

Overview

decomposition product of the soman antidote HGG-12; structure given in first source

Names & identifiers

Preferred name: Phenyl-3-pyridinylmethanone
IUPAC: phenyl(pyridin-3-yl)methanone
English name: 3-Benzoylpyridine
Molecular formula: C12H9NO
Molecular weight: 183.21

Names & synonyms

3-Benzoylpyridine5424-19-1Methanone, phenyl-3-pyridinyl-KETONE, PHENYL 3-PYRIDYL3-Pyridyl phenyl ketonePhenyl-3-pyridinylmethanoneDTXSID902025912A1326450XNSC-13190RefChem:861679DTXCID20125082226-561-3

Show more names

ISBO-009AKOS 92857AKOS B0224453-BenzoyllpyridineB**3-Benzoylpyridine3-pyridylphenylketone3-Benzoylpyridine 97%

phenyl(pyridin-3-yl)methanonePhenyl 3-pyridyl ketonePyridine, 3-benzoyl-MFCD000063943-Benzoyl pyridineNSC 13190Maybridge3_000706Phenyl(3-pyridinyl)methanone

Database identifiers

CAS: 5424-19-1
PubChem CID: 21540
DTXSID: DTXSID90202591
UNII: 2A1326450X
EC Number: 226-561-3
Nikkaji: J41.578B

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 30 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 2
Heavy atoms: 14
Formal charge: 0
Complexity: 196

Experimental & physicochemical properties

LogP1.88

Physicochemical properties

Melting point: 36 · 36-40 °C(lit.)
Boiling point: 307 °C · 307 °C(lit.)
Density: 1.1261 · 1.1261 (rough estimate)
refractive index: 1.588 · 1.5880 (estimate)
Flash point: 302 °F · 302 °F
storage temp.: Inert atmosphere,Room Temperature
solubility: soluble in Methanol
pka: 3.23 · 3.23±0.10(Predicted)
form: Crystalline Solid
color: White to light yellow
BRN: 120234 · 120234
InChI: InChI=1S/C12H9NO/c14-12(10-5-2-1-3-6-10)11-7-4-8-13-9-11/h1-9H
InChIKey: RYMBAPVTUHZCNF-UHFFFAOYSA-N
SMILES: C(C1=CC=CC=C1)(C1=CC=CN=C1)=O
LogP: 1.88 · 1.880
CAS DataBase Reference: 5424 · 5424-19-1(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 2 A1326450X · 2A1326450X
NIST Chemistry Reference: 3 · Phenyl 3-pyridyl ketone(5424-19-1)
UNSPSC Code: 12352115 · 12352115
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
WGK Germany: 3 · 3
RTECS: 6401000 · OB6401000
HS Code: 2933 · 2933 39 99
Storage Class: 11 · 11 - Combustible Solids

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)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: 3
rtecs: OB6401000
hs_code: 2933 39 99
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Applications · 1 item

Uses3-Benzoylpyridine is a monopyridyl ketone ligand that binds cobalt(II) and nickel(II) through its nitrogen atom, giving complexes of the MX2L4, MX2L2 and MX2L4 types, and it also forms the polymeric mixed-ligand complex Cu(3-benzoylpyridine)2(N3)2 with copper(II) azide[1-2].