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33143-92-9 molecular structure
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4-[(2-methylbut-3-yn-2-yl)oxy]benzonitrile

ChemBase ID: 82776
Molecular Formular: C12H11NO
Molecular Mass: 185.22184
Monoisotopic Mass: 185.08406398
SMILES and InChIs

SMILES:
N#Cc1ccc(cc1)OC(C#C)(C)C
Canonical SMILES:
C#CC(Oc1ccc(cc1)C#N)(C)C
InChI:
InChI=1S/C12H11NO/c1-4-12(2,3)14-11-7-5-10(9-13)6-8-11/h1,5-8H,2-3H3
InChIKey:
BJBUSSBIFHSXBR-UHFFFAOYSA-N

Cite this record

CBID:82776 http://www.chembase.cn/molecule-82776.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[(2-methylbut-3-yn-2-yl)oxy]benzonitrile
IUPAC Traditional name
4-[(2-methylbut-3-yn-2-yl)oxy]benzonitrile
Synonyms
4-[(1,1-Dimethylprop-2-yn-1-yl)oxy]benzonitrile
4-[(2-Methylbut-3-yn-2-yl)oxy]benzonitrile
CAS Number
33143-92-9
MDL Number
MFCD00174270
PubChem SID
162069895
PubChem CID
2779072

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 2779072 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5969055  LogD (pH = 7.4) 2.5969055 
Log P 2.5969055  Molar Refractivity 54.88 cm3
Polarizability 20.94656 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
30-32°C expand Show data source
Storage Warning
Toxic/Harmful expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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