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2243-27-8 molecular structure
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nonanenitrile

ChemBase ID: 110923
Molecular Formular: C9H17N
Molecular Mass: 139.23798
Monoisotopic Mass: 139.13609955
SMILES and InChIs

SMILES:
CCCCCCCCC#N
Canonical SMILES:
CCCCCCCCC#N
InChI:
InChI=1S/C9H17N/c1-2-3-4-5-6-7-8-9-10/h2-8H2,1H3
InChIKey:
PLZZPPHAMDJOSR-UHFFFAOYSA-N

Cite this record

CBID:110923 http://www.chembase.cn/molecule-110923.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
nonanenitrile
IUPAC Traditional name
nonanonitrile
Synonyms
Octyl cyanide
Pelargononitrile
Nonanenitrile
NONANENITRILE
正壬腈
辛基氰化物
壬腈
CAS Number
2243-27-8
EC Number
218-808-9
MDL Number
MFCD00001985
Beilstein Number
1746339
PubChem SID
162096601
24848003
PubChem CID
16715

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16715 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.202551  LogD (pH = 7.4) 3.202551 
Log P 3.202551  Molar Refractivity 43.8559 cm3
Polarizability 17.162586 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
224 °C(lit.) expand Show data source
Flash Point
179.6 °F expand Show data source
82 °C expand Show data source
Density
0.786 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.426(lit.) expand Show data source
Vapor Density
4.6 (vs air) expand Show data source
RTECS
RA6606000 expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
UN Number
3077 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
51/53 expand Show data source
Safety Statements
61 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
RID/ADR
UN 3077 9/PG 3 expand Show data source
Purity
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3(CH2)7CN expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05217010 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 131261 external link
Packaging
25 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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