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5724-56-1 molecular structure
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2,3-dimethylbenzonitrile

ChemBase ID: 8450
Molecular Formular: C9H9N
Molecular Mass: 131.17446
Monoisotopic Mass: 131.07349929
SMILES and InChIs

SMILES:
C(#N)c1c(C)c(C)ccc1
Canonical SMILES:
N#Cc1cccc(c1C)C
InChI:
InChI=1S/C9H9N/c1-7-4-3-5-9(6-10)8(7)2/h3-5H,1-2H3
InChIKey:
ZEDPQIJYJCPIRM-UHFFFAOYSA-N

Cite this record

CBID:8450 http://www.chembase.cn/molecule-8450.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dimethylbenzonitrile
IUPAC Traditional name
benzonitrile, 2,3-dimethyl-
Synonyms
2,3-Dimethylbenzonitrile
2,3-Dimethylbenzonitrile
3-Cyano-o-xylene
2,3-Dimethylbenzonitrile 98%
2,3-二甲基苯甲腈
CAS Number
5724-56-1
EC Number
227-229-0
MDL Number
MFCD00019744
Beilstein Number
1932620
PubChem SID
160971757
PubChem CID
79802

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 15.710877 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
23-25°C expand Show data source
23-25°C expand Show data source
Boiling Point
64-66°C/0.8mm expand Show data source
64-66°C/0.8mm expand Show data source
Refractive Index
1.5320 expand Show data source
Storage Warning
Harmful/Irritant expand Show data source
IRRITANT-HARMFUL expand Show data source
RTECS
DI4357600 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/38 expand Show data source
Safety Statements
26-37 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
H315-H319-H303 expand Show data source
GHS Precautionary statements
P280-P305+P351+P338-P302+P352-P321-P362-P312 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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