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57134-53-9 molecular structure
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5-ethynyl-2H-1,3-benzodioxole

ChemBase ID: 807648
Molecular Formular: C9H6O2
Molecular Mass: 146.14274
Monoisotopic Mass: 146.03677943
SMILES and InChIs

SMILES:
c12OCOc1cc(cc2)C#C
Canonical SMILES:
C#Cc1ccc2c(c1)OCO2
InChI:
InChI=1S/C9H6O2/c1-2-7-3-4-8-9(5-7)11-6-10-8/h1,3-5H,6H2
InChIKey:
XMXCRJLWEKHZAV-UHFFFAOYSA-N

Cite this record

CBID:807648 http://www.chembase.cn/molecule-807648.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-ethynyl-2H-1,3-benzodioxole
IUPAC Traditional name
5-ethynyl-2H-1,3-benzodioxole
Synonyms
5-ETHYNYL-BENZO[1,3]DIOXOLE
CAS Number
57134-53-9

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O25754 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O25754 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7473146  LogD (pH = 7.4) 1.7473146 
Log P 1.7473146  Molar Refractivity 36.9972 cm3
Polarizability 15.365514 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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