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13730-09-1 molecular structure
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2,5-dimethylbenzonitrile

ChemBase ID: 8447
Molecular Formular: C9H9N
Molecular Mass: 131.17446
Monoisotopic Mass: 131.07349929
SMILES and InChIs

SMILES:
C(#N)c1c(C)ccc(c1)C
Canonical SMILES:
N#Cc1cc(C)ccc1C
InChI:
InChI=1S/C9H9N/c1-7-3-4-8(2)9(5-7)6-10/h3-5H,1-2H3
InChIKey:
OZOQTENKIVKILK-UHFFFAOYSA-N

Cite this record

CBID:8447 http://www.chembase.cn/molecule-8447.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,5-dimethylbenzonitrile
IUPAC Traditional name
benzonitrile, 2,5-dimethyl-
Synonyms
2,5-Dimethylbenzonitrile
CAS Number
13730-09-1
EC Number
237-297-3
MDL Number
MFCD00001793
PubChem SID
160971754
PubChem CID
83688

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 83688 external link

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 15.710631 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
13-14°C expand Show data source
Storage Warning
IRRITANT-HARMFUL expand Show data source
RTECS
DI4357900 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05212906 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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