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22445-42-7 molecular structure
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3,5-dimethylbenzonitrile

ChemBase ID: 8449
Molecular Formular: C9H9N
Molecular Mass: 131.17446
Monoisotopic Mass: 131.07349929
SMILES and InChIs

SMILES:
C(#N)c1cc(C)cc(c1)C
Canonical SMILES:
N#Cc1cc(C)cc(c1)C
InChI:
InChI=1S/C9H9N/c1-7-3-8(2)5-9(4-7)6-10/h3-5H,1-2H3
InChIKey:
YFKRLZLGVDDKAL-UHFFFAOYSA-N

Cite this record

CBID:8449 http://www.chembase.cn/molecule-8449.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dimethylbenzonitrile
IUPAC Traditional name
3,5-dimethylbenzonitrile
Synonyms
3,5-Dimethyl benzonitrile
3,5-Dimethylbenzonitrile
CAS Number
22445-42-7
MDL Number
MFCD00060670
PubChem SID
160971756
PubChem CID
89718

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8561847  LogD (pH = 7.4) 2.8561847 
Log P 2.8561847  Molar Refractivity 41.862 cm3
Polarizability 15.710094 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)
Melting Point
42-43°C expand Show data source
Hydrophobicity(logP)
2.573 expand Show data source
Storage Warning
IRRITANT-HARMFUL expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
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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