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87227-41-6 molecular structure
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2-(4-bromobutyl)-1,3-dioxolane

ChemBase ID: 797987
Molecular Formular: C7H13BrO2
Molecular Mass: 209.08092
Monoisotopic Mass: 208.00989166
SMILES and InChIs

SMILES:
O1C(OCC1)CCCCBr
Canonical SMILES:
BrCCCCC1OCCO1
InChI:
InChI=1S/C7H13BrO2/c8-4-2-1-3-7-9-5-6-10-7/h7H,1-6H2
InChIKey:
UQTZEBQZCBQLAN-UHFFFAOYSA-N

Cite this record

CBID:797987 http://www.chembase.cn/molecule-797987.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-bromobutyl)-1,3-dioxolane
IUPAC Traditional name
2-(4-bromobutyl)-1,3-dioxolane
Synonyms
2-(4-Bromo-butyl)-[1,3]dioxolane
CAS Number
87227-41-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O10198 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O10198 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) 1.8751018  LogD (pH = 7.4) 1.8751018 
Log P 1.8751018  Molar Refractivity 43.3728 cm3
Polarizability 17.117218 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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