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85684-64-6 molecular structure
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1-(bromomethyl)-2-(difluoromethoxy)benzene

ChemBase ID: 100934
Molecular Formular: C8H7BrF2O
Molecular Mass: 237.0413864
Monoisotopic Mass: 235.96483328
SMILES and InChIs

SMILES:
O(c1c(cccc1)CBr)C(F)F
Canonical SMILES:
BrCc1ccccc1OC(F)F
InChI:
InChI=1S/C8H7BrF2O/c9-5-6-3-1-2-4-7(6)12-8(10)11/h1-4,8H,5H2
InChIKey:
JSYYKHKAGPBIHF-UHFFFAOYSA-N

Cite this record

CBID:100934 http://www.chembase.cn/molecule-100934.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(bromomethyl)-2-(difluoromethoxy)benzene
IUPAC Traditional name
1-(bromomethyl)-2-(difluoromethoxy)benzene
Synonyms
2-(Difluoromethoxy)benzyl bromide 98%
alpha-Bromo-2-difluoromethoxytoluene
2-(Difluoromethoxy)benzyl bromide
1-(bromomethyl)-2-(difluoromethoxy)benzene
2-(Difluoromethoxy)benzyl bromide
2-(二氟甲氧基)苯甲基溴
CAS Number
85684-64-6
MDL Number
MFCD00190103
PubChem SID
162086768
PubChem CID
2736998

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5150702  LogD (pH = 7.4) 3.5150702 
Log P 3.5150702  Molar Refractivity 45.3805 cm3
Polarizability 17.163187 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)
Boiling Point
222°C expand Show data source
Flash Point
108°C(228°F) expand Show data source
Density
1.555 expand Show data source
Refractive Index
1.518 expand Show data source
1.5180 expand Show data source
Hydrophobicity(logP)
3.289 expand Show data source
Storage Warning
Corrosive/Lachrymatory 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-P309-P310 expand Show data source
Purity
95% expand Show data source
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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