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22884-95-3 molecular structure
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3,4-dimethylbenzonitrile

ChemBase ID: 8445
Molecular Formular: C9H9N
Molecular Mass: 131.17446
Monoisotopic Mass: 131.07349929
SMILES and InChIs

SMILES:
C(#N)c1cc(C)c(C)cc1
Canonical SMILES:
N#Cc1ccc(c(c1)C)C
InChI:
InChI=1S/C9H9N/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,1-2H3
InChIKey:
OWISXYQFTOYGRO-UHFFFAOYSA-N

Cite this record

CBID:8445 http://www.chembase.cn/molecule-8445.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dimethylbenzonitrile
IUPAC Traditional name
benzonitrile, 3,4-dimethyl-
Synonyms
4-Cyano-o-xylene
3,4-Dimethylbenzonitrile
3,4-Dimethylbenzonitrile
3,4-二甲基苯甲腈
CAS Number
22884-95-3
EC Number
245-293-8
MDL Number
MFCD00016380
Beilstein Number
970523
PubChem SID
160971752
PubChem CID
89884

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 15.709695 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
64-68°C expand Show data source
64-68°C expand Show data source
67-69°C expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT-HARMFUL expand Show data source
RTECS
DI4357500 expand Show data source
European Hazard Symbols
X expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
22-36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-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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