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714237-94-2 molecular structure
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methyl 2,5-dicyanobenzoate

ChemBase ID: 65854
Molecular Formular: C10H6N2O2
Molecular Mass: 186.16684
Monoisotopic Mass: 186.04292744
SMILES and InChIs

SMILES:
c1(ccc(c(c1)C(=O)OC)C#N)C#N
Canonical SMILES:
N#Cc1ccc(c(c1)C(=O)OC)C#N
InChI:
InChI=1S/C10H6N2O2/c1-14-10(13)9-4-7(5-11)2-3-8(9)6-12/h2-4H,1H3
InChIKey:
BVUXZERFSVCPBC-UHFFFAOYSA-N

Cite this record

CBID:65854 http://www.chembase.cn/molecule-65854.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2,5-dicyanobenzoate
IUPAC Traditional name
methyl 2,5-dicyanobenzoate
Synonyms
Methyl 2,5-dicyanobenzoate
CAS Number
714237-94-2
MDL Number
MFCD11110633
PubChem SID
162031593
PubChem CID
55265620

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 55265620 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.6889151  LogD (pH = 7.4) 1.6889151 
Log P 1.6889151  Molar Refractivity 49.5265 cm3
Polarizability 18.433407 Å3 Polar Surface Area 73.88 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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