4-(3-Phenylpropyl)pyridine N-oxide

HCID 688320

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Basic information

CAS: 34122-28-6
Standard SMILES: [O-][n+]1ccc(CCCc2ccccc2)cc1
InChIKey: OOFBEJNEUVLZOW-UHFFFAOYSA-N
Molecular formula: C14H15NO
Average molar mass: 213.27 g/mol
Monoisotopic mass: 213.1153641

Names & identifiers

Preferred name: 4-(3-Phenylpropyl)pyridine N-oxide
IUPAC: 1-oxido-4-(3-phenylpropyl)pyridin-1-ium
English name: 4-(3-Phenylpropyl)pyridine N-oxide
Molecular formula: C14H15NO
Molecular weight: 213.28

Names & synonyms

4-(3-Phenylpropyl)pyridine N-oxide34122-28-6RefChem:513396628-690-484824-92-04-(3-Phenylpropyl)pyridine 1-oxide4-(3-Phenyl-propyl)-pyridine 1-oxide1-oxido-4-(3-phenylpropyl)pyridin-1-ium4-Phentylpropyl pyridine N-oxidePyridine, 4-(3-phenylpropyl)-, 1-oxideEINECS 284-245-0MFCD00129033

Show more names

4-PHENYLPROPYL PYRIDINE N-OXIDEPyridine, 3-(3-phenylpropyl)-, 1-oxide4-(3-Phenylpropyl)pyridine N-oxide 95%

4-phenylpropylpyridine-N-oxideSCHEMBL2259203DTXSID702338834-(3-phenylpropyl)-pyridineoxideOOFBEJNEUVLZOW-UHFFFAOYSA-N4-(3-Phenylpropyl)pyridine1-oxide4-(3-phenylpropyl)pyridine-N-oxideAKOS009166143

Database identifiers

CAS: 34122-28-6、84824-92-0
PubChem CID: 688320
DTXSID: DTXSID70233883
EC Number: 284-245-0、628-690-4
Nikkaji: J309.495B

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 25.5 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 181

Physicochemical properties

Melting point: 58 · 58-65 °C(lit.)
Boiling point: 397.6 · 397.6±11.0 °C(Predicted)
Density: 1.02 · 1.02±0.1 g/cm3(Predicted)
pka: 0.94 · 0.94±0.10(Predicted)
form: solid
InChI: 1S/C14H15NO/c16-15-11-9-14(10-12-15)8-4-7-13-5-2-1-3-6-13/h1-3,5-6,9-12H,4,7-8H2
InChIKey: OOFBEJNEUVLZOW-UHFFFAOYSA-N
SMILES: [O-][n+]1ccc(CCCc2ccccc2)cc1
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-P264-P271-P280-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): 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, 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 39 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses4-(3-Phenylpropyl)pyridine N-oxide may be employed as a donor ligand in the managnese-salen complex catalyzed asymmetric epoxidation of indene and styrene.

General Description4-(3-Phenylpropyl)pyridine N-oxide (P3NO, 4-PPPyNO) participates in catalytic media for manganese-salen complex in the asymmetric epoxidation of indene.