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94278-68-9 molecular structure
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2-(bromomethyl)-1,3-difluoro-5-methoxybenzene

ChemBase ID: 296251
Molecular Formular: C8H7BrF2O
Molecular Mass: 237.0413864
Monoisotopic Mass: 235.96483328
SMILES and InChIs

SMILES:
COc1cc(c(c(c1)F)CBr)F
Canonical SMILES:
COc1cc(F)c(c(c1)F)CBr
InChI:
InChI=1S/C8H7BrF2O/c1-12-5-2-7(10)6(4-9)8(11)3-5/h2-3H,4H2,1H3
InChIKey:
JCRQCVDDBZVTMB-UHFFFAOYSA-N

Cite this record

CBID:296251 http://www.chembase.cn/molecule-296251.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(bromomethyl)-1,3-difluoro-5-methoxybenzene
IUPAC Traditional name
2-(bromomethyl)-1,3-difluoro-5-methoxybenzene
Synonyms
2,6-Difluoro-4-methoxybenzyl bromide
2,6-二氟-4-甲氧基溴化苄
CAS Number
94278-68-9
MDL Number
MFCD04115925
PubChem SID
180681782
PubChem CID
3354272

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 3354272 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8737159  LogD (pH = 7.4) 2.8737159 
Log P 2.8737159  Molar Refractivity 45.8044 cm3
Polarizability 17.104927 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)
Melting Point
43-46°C expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3261 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
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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