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261951-70-6 molecular structure
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4-(bromomethyl)-1-fluoro-2-methylbenzene

ChemBase ID: 7374
Molecular Formular: C8H8BrF
Molecular Mass: 203.0515232
Monoisotopic Mass: 201.97934048
SMILES and InChIs

SMILES:
C(Br)c1cc(C)c(cc1)F
Canonical SMILES:
BrCc1ccc(c(c1)C)F
InChI:
InChI=1S/C8H8BrF/c1-6-4-7(5-9)2-3-8(6)10/h2-4H,5H2,1H3
InChIKey:
ZZGGOSDHWXCOCA-UHFFFAOYSA-N

Cite this record

CBID:7374 http://www.chembase.cn/molecule-7374.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(bromomethyl)-1-fluoro-2-methylbenzene
IUPAC Traditional name
4-(bromomethyl)-1-fluoro-2-methylbenzene
Synonyms
4-Fluoro-3-methylbenzyl bromide
4-Fluoro-3-methylbenzyl bromide
4-氟-3-甲基溴苄
CAS Number
261951-70-6
MDL Number
MFCD01631425
PubChem SID
160970681
PubChem CID
2778135

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2778135 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4021065  LogD (pH = 7.4) 3.4021065 
Log P 3.4021065  Molar Refractivity 44.166 cm3
Polarizability 16.376026 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)
Boiling Point
80°C/3mm expand Show data source
Refractive Index
1.5450 expand Show data source
Storage Warning
CORROSIVE expand Show data source
Corrosive/Lachrymatory expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3265 expand Show data source
MSDS Link
Download 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
false expand Show data source
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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