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862539-91-1 molecular structure
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1-(bromomethyl)-4-fluoro-2-methylbenzene

ChemBase ID: 294633
Molecular Formular: C8H8BrF
Molecular Mass: 203.0515232
Monoisotopic Mass: 201.97934048
SMILES and InChIs

SMILES:
Cc1cc(F)ccc1CBr
Canonical SMILES:
BrCc1ccc(cc1C)F
InChI:
InChI=1S/C8H8BrF/c1-6-4-8(10)3-2-7(6)5-9/h2-4H,5H2,1H3
InChIKey:
DAKPIAWEPVZDNG-UHFFFAOYSA-N

Cite this record

CBID:294633 http://www.chembase.cn/molecule-294633.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(bromomethyl)-4-fluoro-2-methylbenzene
IUPAC Traditional name
1-(bromomethyl)-4-fluoro-2-methylbenzene
Synonyms
1-(Bromomethyl)-4-fluoro-2-methylbenzene
4-Fluoro-2-methylbenzyl bromide
4-氟-2-甲基溴苄
CAS Number
862539-91-1
MDL Number
MFCD03701059
PubChem SID
180680164
PubChem CID
3732707

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3732707 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 16.374954 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)
Refractive Index
1.5495 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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