4-(3-Phenylpropyl)pyridine
Basic information
- CAS
2057-49-0- Standard SMILES
c1ccc(CCCc2ccncc2)cc1- InChIKey
AQIIVEISJBBUCR-UHFFFAOYSA-N- Molecular formula
- C14H15N
- Average molar mass
- 197.27 g/mol
- Monoisotopic mass
- 197.12044948
Overview
structure in first source
Names & identifiers
- Preferred name
- 4-(3-Phenylpropyl)pyridine
- IUPAC
- 4-(3-phenylpropyl)pyridine
- English name
- 4-(3-Phenylpropyl)pyridine
- Molecular formula
- C14H15N
- Molecular weight
- 197.28
Names & synonyms
4-(3-Phenylpropyl)pyridine2057-49-0Pyridine, 4-(3-phenylpropyl)-DTXSID5044869YW9Q68EK6BDTXCID3024869RefChem:97168(4-(3-phenylpropyl)pyridine)218-159-14-PhenylpropylpyridineMFCD000474581-(4-Pyridyl)-3-phenylpropane
Show more names
4PPPY4-PHENYL PROPYL PYRIDINE4-(3-phenylpropyl)-pyridin4-(3-Phenylpropyl)pyridine>4-(3-Phenylpropyl)pyridine,97%4-(3-Phenylpropyl)pyridine, 97% 50GR
1-Phenyl-3-(4-pyridyl)propane4-(3-phenylpropyl) pyridineSCHEMBL123539CHEMBL31869731-phenyl-3-(4-pyridyl)-propane4-(3-Phenylpropyl)pyridine, 97%Tox21_301719AKOS015892308
Database identifiers
- CAS
2057-49-0- PubChem CID
- 74937
- DTXSID
DTXSID5044869- ChEMBL
CHEMBL3186973- UNII
- YW9Q68EK6B
- EC Number
- 218-159-1
- Nikkaji
- J151.168H
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 12.9 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 155
Experimental & physicochemical properties
FragrancesFragrance Ingredient (4-(3-Phenylpropyl)pyridine) -> IFRA transparency List
Physical DescriptionLiquid
Collision Cross Section145.9 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID5044869]
Physicochemical properties
- Boiling point
- 322 °C · 322 °C(lit.)
- Density
- 1.03 g/mL · 1.03 g/mL at 25 °C(lit.)
- vapor pressure
- 0.023 Pa · 0.023Pa at 25℃
- refractive index
- 20 · n20/D 1.563(lit.)
- Flash point
- 230 °F · >230 °F
- solubility
- Difficult to mix.
- form
- clear liquid
- pka
- 6.05 · 6.05±0.10(Predicted)
- color
- Colorless to Yellow to Green
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (10.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1479 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Pyridine, 4-(3-phenylpropyl)-
Pyridine, 4-(3-phenylpropyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pyridine, 4-(3-phenylpropyl)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: 4-(3-phenylpropyl)pyridine (EC: 218-159-1)
4-(3-Phenylpropyl)pyridine: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (10.3%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 2810
- hs_code
- 29333999
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 75,000 - <500,000 lb
Industry UsesProcessing aids not otherwise specified
Use ClassificationFragrance Ingredients
General Manufacturing Information
Plastics Material and Resin Manufacturing
Pyridine, 4-(3-phenylpropyl)-: ACTIVE
Applications
Uses4-(3-Phenylpropyl)pyridine (CAS# 2057-49-0) is used in preparing various catalytic mediums. It is used in the preparation of a N-heterocyclic carbene ligand for selective C-4 alkylation of pyridine by nickel/Lewis acid catalysts. It is also used in the preparation of (phenylpropyl)pyridine oxide for manganese-salen-catalyzed asymmetric epoxidation of indene. Additionally, it is also used in the regioselective preparation of diaryloxindoles by arylation of isatins with substituted benzenes in superacidic solutions.
General Description4-(3-Phenylpropyl) pyridine is an organic solvent and is a suitable medium for water insoluble transition metal complexes of porphyrins or phthalocyanines.
Related reactions
6 records
Compound notes
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