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845866-82-2 molecular structure
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1-bromo-2-(difluoromethyl)benzene

ChemBase ID: 32935
Molecular Formular: C7H5BrF2
Molecular Mass: 207.0154064
Monoisotopic Mass: 205.9542686
SMILES and InChIs

SMILES:
c1(c(cccc1)C(F)F)Br
Canonical SMILES:
FC(c1ccccc1Br)F
InChI:
InChI=1S/C7H5BrF2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,7H
InChIKey:
RMYPQIOCZSWSDG-UHFFFAOYSA-N

Cite this record

CBID:32935 http://www.chembase.cn/molecule-32935.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2-(difluoromethyl)benzene
IUPAC Traditional name
1-bromo-2-(difluoromethyl)benzene
Synonyms
(2-Bromophenyl)(difluoro)methane
1-Bromo-2-(difluoromethyl)benzene
CAS Number
845866-82-2
MDL Number
MFCD06657962
PubChem SID
160996242
PubChem CID
2761181

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2761181 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.1310863  LogD (pH = 7.4) 3.1310863 
Log P 3.1310863  Molar Refractivity 38.7648 cm3
Polarizability 14.677475 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
62-63°C/9mm expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Light Sensitive expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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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