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60484-67-5 molecular structure
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4-heptylbenzonitrile

ChemBase ID: 100998
Molecular Formular: C14H19N
Molecular Mass: 201.30736
Monoisotopic Mass: 201.15174961
SMILES and InChIs

SMILES:
N#Cc1ccc(cc1)CCCCCCC
Canonical SMILES:
CCCCCCCc1ccc(cc1)C#N
InChI:
InChI=1S/C14H19N/c1-2-3-4-5-6-7-13-8-10-14(12-15)11-9-13/h8-11H,2-7H2,1H3
InChIKey:
XTIKBCXMOYZUMG-UHFFFAOYSA-N

Cite this record

CBID:100998 http://www.chembase.cn/molecule-100998.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-heptylbenzonitrile
IUPAC Traditional name
4-heptylbenzonitrile
Synonyms
4-heptylbenzonitrile
CAS Number
60484-67-5
MDL Number
MFCD00143348
PubChem SID
162086702
PubChem CID
575863

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 575863 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.010175  LogD (pH = 7.4) 5.010175 
Log P 5.010175  Molar Refractivity 64.4268 cm3
Polarizability 25.023764 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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