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247176-22-3 molecular structure
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1-bromo-4-butoxy-2,3-difluorobenzene

ChemBase ID: 98408
Molecular Formular: C10H11BrF2O
Molecular Mass: 265.0945464
Monoisotopic Mass: 263.99613341
SMILES and InChIs

SMILES:
O(c1c(c(c(cc1)Br)F)F)CCCC
Canonical SMILES:
CCCCOc1ccc(c(c1F)F)Br
InChI:
InChI=1S/C10H11BrF2O/c1-2-3-6-14-8-5-4-7(11)9(12)10(8)13/h4-5H,2-3,6H2,1H3
InChIKey:
VZOZRBSBWHDDHS-UHFFFAOYSA-N

Cite this record

CBID:98408 http://www.chembase.cn/molecule-98408.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-4-butoxy-2,3-difluorobenzene
IUPAC Traditional name
1-bromo-4-butoxy-2,3-difluorobenzene
Synonyms
1-Bromo-4-butoxy-2,3-difluorobenzene
4-Bromo-2,3-difluorophenyl butyl ether
4-Butoxy-2,3-difluorobromobenzene 98%
CAS Number
247176-22-3
MDL Number
MFCD07368020
PubChem SID
162084843
PubChem CID
17808716

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17808716 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.19363  LogD (pH = 7.4) 4.19363 
Log P 4.19363  Molar Refractivity 54.4504 cm3
Polarizability 20.761375 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
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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