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2110-18-1 molecular structure
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2-(3-phenylpropyl)pyridine

ChemBase ID: 147400
Molecular Formular: C14H15N
Molecular Mass: 197.2756
Monoisotopic Mass: 197.12044949
SMILES and InChIs

SMILES:
c1ccc(cc1)CCCc1ccccn1
Canonical SMILES:
c1ccc(cc1)CCCc1ccccn1
InChI:
InChI=1S/C14H15N/c1-2-7-13(8-3-1)9-6-11-14-10-4-5-12-15-14/h1-5,7-8,10,12H,6,9,11H2
InChIKey:
JJJPNTQYUJPWGQ-UHFFFAOYSA-N

Cite this record

CBID:147400 http://www.chembase.cn/molecule-147400.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-phenylpropyl)pyridine
IUPAC Traditional name
2-(3-phenylpropyl)pyridine
Synonyms
2-(3-Phenylpropyl)pyridine
1-Phenyl-3-(2-pyridyl)propane
2-(3-苯丙基)吡啶
2-(3-苯基丙基)吡啶
CAS Number
2110-18-1
EC Number
218-300-7
MDL Number
MFCD00191237
PubChem SID
162241588
24901868
PubChem CID
459494
FEMA ID
3751
Flavis Number
14.072

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 459494 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.279561  LogD (pH = 7.4) 3.6039546 
Log P 3.6104207  Molar Refractivity 62.4165 cm3
Polarizability 24.463629 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
142-143 °C/1 mmHg(lit.) expand Show data source
142-143°C/1mm expand Show data source
Flash Point
100 °C expand Show data source
100°C(212°F) expand Show data source
212 °F expand Show data source
Density
1.015 g/mL at 25 °C(lit.) expand Show data source
1.017 expand Show data source
Refractive Index
n20/D 1.56(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
≥97% expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C14H15N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W375101 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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