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10270-29-8 molecular structure
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4-pentylbenzonitrile

ChemBase ID: 79961
Molecular Formular: C12H15N
Molecular Mass: 173.2542
Monoisotopic Mass: 173.12044949
SMILES and InChIs

SMILES:
N#Cc1ccc(cc1)CCCCC
Canonical SMILES:
CCCCCc1ccc(cc1)C#N
InChI:
InChI=1S/C12H15N/c1-2-3-4-5-11-6-8-12(10-13)9-7-11/h6-9H,2-5H2,1H3
InChIKey:
LGPQFJXPPKNHJU-UHFFFAOYSA-N

Cite this record

CBID:79961 http://www.chembase.cn/molecule-79961.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-pentylbenzonitrile
IUPAC Traditional name
4-pentylbenzonitrile
Synonyms
4-Pentylbenzonitrile
CAS Number
10270-29-8
MDL Number
MFCD00218832
PubChem SID
162044724
PubChem CID
264951

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 264951 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.121038  LogD (pH = 7.4) 4.121038 
Log P 4.121038  Molar Refractivity 55.2248 cm3
Polarizability 21.329914 Å3 Polar Surface Area 23.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Harmful expand Show data source
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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