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629-63-0 molecular structure
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tetradecanenitrile

ChemBase ID: 295558
Molecular Formular: C14H27N
Molecular Mass: 209.37088
Monoisotopic Mass: 209.21434987
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCC#N
Canonical SMILES:
CCCCCCCCCCCCCC#N
InChI:
InChI=1S/C14H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15/h2-13H2,1H3
InChIKey:
MLRCLPRHEOPXLL-UHFFFAOYSA-N

Cite this record

CBID:295558 http://www.chembase.cn/molecule-295558.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tetradecanenitrile
IUPAC Traditional name
tetradecanenitrile
Synonyms
Myristonitrile
Myrystyl nitrile
Tetradecanonitrile
十四腈
CAS Number
629-63-0
EC Number
211-099-7
MDL Number
MFCD00019848
Beilstein Number
1705598
PubChem SID
180681089
PubChem CID
64678

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 64678 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.4253945  LogD (pH = 7.4) 5.4253945 
Log P 5.4253945  Molar Refractivity 66.8609 cm3
Polarizability 26.394346 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds 11  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
ca 19°C expand Show data source
Boiling Point
226-227°C/100mm expand Show data source
Density
0.830 expand Show data source
Refractive Index
1.4415 expand Show data source
European Hazard Symbols
X expand Show data source
Risk Statements
22 expand Show data source
Safety Statements
36 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302 expand Show data source
GHS Precautionary statements
P264-P270-P301+P312-P330-P501A expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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