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865451-86-1 molecular structure
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3-(bromomethyl)-3-fluorooxetane

ChemBase ID: 65406
Molecular Formular: C4H6BrFO
Molecular Mass: 168.9922432
Monoisotopic Mass: 167.95860503
SMILES and InChIs

SMILES:
C1(COC1)(CBr)F
Canonical SMILES:
BrCC1(F)COC1
InChI:
InChI=1S/C4H6BrFO/c5-1-4(6)2-7-3-4/h1-3H2
InChIKey:
NJZVKJVPHVROMS-UHFFFAOYSA-N

Cite this record

CBID:65406 http://www.chembase.cn/molecule-65406.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(bromomethyl)-3-fluorooxetane
IUPAC Traditional name
3-(bromomethyl)-3-fluorooxetane
Synonyms
3-(Bromomethyl)-3-fluorooxetane
CAS Number
865451-86-1
MDL Number
MFCD18909285
PubChem SID
162031145
PubChem CID
22160800

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
070745 external link Add to cart Please log in.
Data Source Data ID
PubChem 22160800 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.9875351  LogD (pH = 7.4) 0.9875351 
Log P 0.9875351  Molar Refractivity 27.5303 cm3
Polarizability 10.940412 Å3 Polar Surface Area 9.23 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
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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