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443-41-4 molecular structure
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1,3-dibromo-5-fluoro-2-methoxybenzene

ChemBase ID: 100031
Molecular Formular: C7H5Br2FO
Molecular Mass: 283.9204032
Monoisotopic Mass: 281.869117
SMILES and InChIs

SMILES:
O(c1c(cc(cc1Br)F)Br)C
Canonical SMILES:
COc1c(Br)cc(cc1Br)F
InChI:
InChI=1S/C7H5Br2FO/c1-11-7-5(8)2-4(10)3-6(7)9/h2-3H,1H3
InChIKey:
VFAXMVDRHMXZSH-UHFFFAOYSA-N

Cite this record

CBID:100031 http://www.chembase.cn/molecule-100031.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,3-dibromo-5-fluoro-2-methoxybenzene
IUPAC Traditional name
1,3-dibromo-5-fluoro-2-methoxybenzene
Synonyms
2,6-Dibromo-4-fluoroanisole
1,3-DibroMo-5-fluoro-2-Methoxybenzene
CAS Number
443-41-4
MDL Number
MFCD00042231
PubChem SID
162086328
PubChem CID
2773965

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773965 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4957817  LogD (pH = 7.4) 3.4957817 
Log P 3.4957817  Molar Refractivity 47.9832 cm3
Polarizability 18.682564 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
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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