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1092460-88-2 molecular structure
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2-(bromomethyl)-4-fluoro-1-(trifluoromethoxy)benzene

ChemBase ID: 180207
Molecular Formular: C8H5BrF4O
Molecular Mass: 273.0223128
Monoisotopic Mass: 271.94598966
SMILES and InChIs

SMILES:
C(Oc1c(cc(cc1)F)CBr)(F)(F)F
Canonical SMILES:
BrCc1cc(F)ccc1OC(F)(F)F
InChI:
InChI=1S/C8H5BrF4O/c9-4-5-3-6(10)1-2-7(5)14-8(11,12)13/h1-3H,4H2
InChIKey:
VUUGICQPCOWAIC-UHFFFAOYSA-N

Cite this record

CBID:180207 http://www.chembase.cn/molecule-180207.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(bromomethyl)-4-fluoro-1-(trifluoromethoxy)benzene
IUPAC Traditional name
2-(bromomethyl)-4-fluoro-1-(trifluoromethoxy)benzene
Synonyms
2-(trifluoromethoxy)-5-fluorobenzyl bromide
5-Fluoro-2-(trifluoromethoxy)benzyl bromide
5-氟-2-(三氟甲氧基)苄溴, JRD
CAS Number
1092460-88-2
MDL Number
MFCD11519337
PubChem SID
164236117
PubChem CID
53421164

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 53421164 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.3197966  LogD (pH = 7.4) 4.3197966 
Log P 4.3197966  Molar Refractivity 42.1951 cm3
Polarizability 17.116678 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
1.4660 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3265 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
II expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A 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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