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23808-46-0 molecular structure
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5-(2-chloroethyl)-2H-1,3-benzodioxole

ChemBase ID: 92614
Molecular Formular: C9H9ClO2
Molecular Mass: 184.61956
Monoisotopic Mass: 184.02910721
SMILES and InChIs

SMILES:
O1c2c(ccc(c2)CCCl)OC1
Canonical SMILES:
ClCCc1ccc2c(c1)OCO2
InChI:
InChI=1S/C9H9ClO2/c10-4-3-7-1-2-8-9(5-7)12-6-11-8/h1-2,5H,3-4,6H2
InChIKey:
YFVIYUCTLBXCMJ-UHFFFAOYSA-N

Cite this record

CBID:92614 http://www.chembase.cn/molecule-92614.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(2-chloroethyl)-2H-1,3-benzodioxole
IUPAC Traditional name
5-(2-chloroethyl)-2H-1,3-benzodioxole
Synonyms
5-(2-chloroethyl)-1,3-benzodioxole
4-(2-Chloroethyl)-1,2-methylenedioxybenzene
5-(2-Chloroethyl)-1,3-benzodioxole 97%
CAS Number
23808-46-0
MDL Number
MFCD08435910
PubChem SID
162079312
PubChem CID
15815969

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 15815969 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.4723825  LogD (pH = 7.4) 2.4723825 
Log P 2.4723825  Molar Refractivity 46.4468 cm3
Polarizability 18.241413 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
112°C/2mm expand Show data source
Storage Warning
Corrosive 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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