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52364-72-4 molecular structure
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4-[4-(heptyloxy)phenyl]benzonitrile

ChemBase ID: 138892
Molecular Formular: C20H23NO
Molecular Mass: 293.40272
Monoisotopic Mass: 293.17796436
SMILES and InChIs

SMILES:
CCCCCCCOc1ccc(cc1)c1ccc(cc1)C#N
Canonical SMILES:
CCCCCCCOc1ccc(cc1)c1ccc(cc1)C#N
InChI:
InChI=1S/C20H23NO/c1-2-3-4-5-6-15-22-20-13-11-19(12-14-20)18-9-7-17(16-21)8-10-18/h7-14H,2-6,15H2,1H3
InChIKey:
JPBFKTCKZLMJED-UHFFFAOYSA-N

Cite this record

CBID:138892 http://www.chembase.cn/molecule-138892.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[4-(heptyloxy)phenyl]benzonitrile
IUPAC Traditional name
4-[4-(heptyloxy)phenyl]benzonitrile
Synonyms
4′-(Heptyloxy)-4-biphenylcarbonitrile
4'-n-Heptyloxy-4-biphenylcarbonitrile
4-(4'-n-Heptyloxyphenyl)benzonitrile
4-Cyano-4'-n-heptyloxybiphenyl
4-氰基-4′-正庚氧基联苯
4-氰基-4'-正庚氧基联苯
CAS Number
52364-72-4
EC Number
257-876-4
MDL Number
MFCD00134146
PubChem SID
162233143
PubChem CID
104172

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 104172 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.976501  LogD (pH = 7.4) 5.976501 
Log P 5.976501  Molar Refractivity 91.0556 cm3
Polarizability 36.785885 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
liquid crystal (nematic) expand Show data source
Melting Point
53-55°C expand Show data source
54-57 °C(lit.) expand Show data source
Transition Temperature
crystalline phase to nematic phase 54-57 °C expand Show data source
nematic phase to isotropic phase 75 °C expand Show data source
RTECS
DV1764100 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36 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
H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
99% expand Show data source
Linear Formula
CH3(CH2)6OC6H4C6H4CN expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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