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622-39-9 molecular structure
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2-propylpyridine

ChemBase ID: 104563
Molecular Formular: C8H11N
Molecular Mass: 121.17964
Monoisotopic Mass: 121.08914936
SMILES and InChIs

SMILES:
CCCc1ccccn1
Canonical SMILES:
CCCc1ccccn1
InChI:
InChI=1S/C8H11N/c1-2-5-8-6-3-4-7-9-8/h3-4,6-7H,2,5H2,1H3
InChIKey:
OIALIKXMLIAOSN-UHFFFAOYSA-N

Cite this record

CBID:104563 http://www.chembase.cn/molecule-104563.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-propylpyridine
IUPAC Traditional name
propazin
Synonyms
Conyrine
2-Propylpyridine
2-PROPYLPYRIDINE
毒芹分碱
2-丙基吡啶
CAS Number
622-39-9
EC Number
210-732-4
MDL Number
MFCD00006368
PubChem SID
162092772
PubChem CID
69320
FEMA ID
4065
Flavis Number
14.164

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6974261  LogD (pH = 7.4) 2.0254726 
Log P 2.032048  Molar Refractivity 37.7205 cm3
Polarizability 14.901955 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
169-171 °C expand Show data source
Flash Point
132.8 °F expand Show data source
56 °C expand Show data source
Density
0.91 g/ml expand Show data source
0.912 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.493 expand Show data source
Hydrophobicity(logP)
2.202 expand Show data source
Organoleptic
green; minty; floral expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 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
RID/ADR
UN 1993 3/PG 3 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥97% expand Show data source
95% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C8H11N expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02156419 external link
Yellow liquid
1 ml = approx. 0.91 g
Sigma Aldrich - W406503 external link
Packaging
1 sample in glass bottle
50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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