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221220-97-9 molecular structure
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1-bromo-2,4-difluoro-3-methylbenzene

ChemBase ID: 99818
Molecular Formular: C7H5BrF2
Molecular Mass: 207.0154064
Monoisotopic Mass: 205.9542686
SMILES and InChIs

SMILES:
Brc1ccc(c(c1F)C)F
Canonical SMILES:
Fc1ccc(c(c1C)F)Br
InChI:
InChI=1S/C7H5BrF2/c1-4-6(9)3-2-5(8)7(4)10/h2-3H,1H3
InChIKey:
AISIRIFPPGLTCY-UHFFFAOYSA-N

Cite this record

CBID:99818 http://www.chembase.cn/molecule-99818.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-2,4-difluoro-3-methylbenzene
IUPAC Traditional name
1-bromo-2,4-difluoro-3-methylbenzene
Synonyms
3-Bromo-2,6-difluorotoluene
1-Bromo-2,4-difluoro-3-methylbenzene
3-Bromo-2,6-difluorotoluene 99%
1-BroMo-2,4-difluoro-3-Methylbenzene
3-溴-2,6-二氟甲苯
CAS Number
221220-97-9
MDL Number
MFCD03412221
PubChem SID
162086065
PubChem CID
11287226

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 11287226 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5408237  LogD (pH = 7.4) 3.5408237 
Log P 3.5408237  Molar Refractivity 39.1548 cm3
Polarizability 14.574833 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)
Refractive Index
1.5100 expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
98% expand Show data source
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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