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886502-56-3 molecular structure
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1-(bromomethyl)-4-methoxy-2-(trifluoromethoxy)benzene

ChemBase ID: 98966
Molecular Formular: C9H8BrF3O2
Molecular Mass: 285.0578296
Monoisotopic Mass: 283.96597616
SMILES and InChIs

SMILES:
BrCc1c(cc(cc1)OC)OC(F)(F)F
Canonical SMILES:
COc1ccc(c(c1)OC(F)(F)F)CBr
InChI:
InChI=1S/C9H8BrF3O2/c1-14-7-3-2-6(5-10)8(4-7)15-9(11,12)13/h2-4H,5H2,1H3
InChIKey:
WTIDQDJNMQCCNS-UHFFFAOYSA-N

Cite this record

CBID:98966 http://www.chembase.cn/molecule-98966.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(bromomethyl)-4-methoxy-2-(trifluoromethoxy)benzene
IUPAC Traditional name
1-(bromomethyl)-4-methoxy-2-(trifluoromethoxy)benzene
Synonyms
4-(Bromomethyl)-3-(trifluoromethoxy)anisole
4-Methoxy-2-(trifluoromethoxy)benzyl bromide
4-Methoxy-2-(trifluoromethoxy)benzyl bromide
4-甲氧基-2-三氟甲氧基溴苄
CAS Number
886502-56-3
MDL Number
MFCD06660289
PubChem SID
162105204
PubChem CID
17750724

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17750724 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0194235  LogD (pH = 7.4) 4.0194235 
Log P 4.0194235  Molar Refractivity 48.4419 cm3
Polarizability 19.69247 Å3 Polar Surface Area 18.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Refractive Index
1.4990 expand Show data source
Storage Warning
Corrosive 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
P280-P305+P351+P338-P304+P340-P309-P310 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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