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32730-85-1 molecular structure
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cycloheptanecarbonitrile

ChemBase ID: 146125
Molecular Formular: C8H13N
Molecular Mass: 123.19552
Monoisotopic Mass: 123.10479942
SMILES and InChIs

SMILES:
C1CCCC(CC1)C#N
Canonical SMILES:
N#CC1CCCCCC1
InChI:
InChI=1S/C8H13N/c9-7-8-5-3-1-2-4-6-8/h8H,1-6H2
InChIKey:
UIZRDFICGGONJJ-UHFFFAOYSA-N

Cite this record

CBID:146125 http://www.chembase.cn/molecule-146125.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cycloheptanecarbonitrile
IUPAC Traditional name
cycloheptanecarbonitrile
Synonyms
Cycloheptyl cyanide
Cycloheptanecarbonitrile
Cycloheptanecarbonitrile
Cycloheptyl cyanide
环庚烷腈
CAS Number
32730-85-1
EC Number
251-180-4
MDL Number
MFCD00004148
PubChem SID
24893210
162240324
PubChem CID
96653

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 96653 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.392674  LogD (pH = 7.4) 2.392674 
Log P 2.392674  Molar Refractivity 37.4262 cm3
Polarizability 14.580796 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
85-86 °C/10 mmHg(lit.) expand Show data source
85-86°C/10mm expand Show data source
Flash Point
185 °F expand Show data source
85 °C expand Show data source
85°C(185°F) expand Show data source
Density
0.925 expand Show data source
0.925 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4640 expand Show data source
n20/D 1.464(lit.) expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3276 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
23-26-28-36 expand Show data source
9-26-36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, 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
98% expand Show data source
Linear Formula
C7H13CN expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C99752 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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