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92814-00-1 molecular structure
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1-(bromomethyl)-2,3,5,6-tetrafluoro-4-methylbenzene

ChemBase ID: 35414
Molecular Formular: C8H5BrF4
Molecular Mass: 257.0229128
Monoisotopic Mass: 255.95107504
SMILES and InChIs

SMILES:
c1(c(c(c(c(c1F)F)C)F)F)CBr
Canonical SMILES:
BrCc1c(F)c(F)c(c(c1F)F)C
InChI:
InChI=1S/C8H5BrF4/c1-3-5(10)7(12)4(2-9)8(13)6(3)11/h2H2,1H3
InChIKey:
JGBVMYAEIPKDQB-UHFFFAOYSA-N

Cite this record

CBID:35414 http://www.chembase.cn/molecule-35414.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(bromomethyl)-2,3,5,6-tetrafluoro-4-methylbenzene
IUPAC Traditional name
1-(bromomethyl)-2,3,5,6-tetrafluoro-4-methylbenzene
Synonyms
1-Bromomethyl-4-methyl-2,3,5,6-tetrafluorobenzene
4-Methyl-2,3,5,6-tetrafluorobenzyl bromide
2,3,5,6-Tetrafluoro-4-methylbenzyl bromide
1-(Bromomethyl)-2,3,5,6-tetrafluoro-4-methylbenzene
4-Methyl-2,3,5,6-tetrafluorobenzyl bromide
1-溴甲基-4-甲基-2,3,5,6-四氟苯
4-甲基-2,3,5,6-四氟溴苄
4-甲基-2,3,5,6-四氟溴苄溴
CAS Number
92814-00-1
MDL Number
MFCD03001155
Beilstein Number
5003900
PubChem SID
24879561
160998721
PubChem CID
2778368

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Molar Refractivity 44.8152 cm3 Polarizability 16.1577 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 3.8302124 
LogD (pH = 7.4) 3.8302124  Log P 3.8302124 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
38.5-42.5 °C(lit.) expand Show data source
38-43°C expand Show data source
41-43°C expand Show data source
Boiling Point
49°C/0.4mm expand Show data source
49°C/0.4mm expand Show data source
Flash Point
197.6 °F expand Show data source
92 °C expand Show data source
92.8°C expand Show data source
Storage Warning
Corrosive/Lachrymatory/Light Sensitive/Moisture Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
Moisture Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
UN3261 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
7-23-26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
BrCH2C6F4CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 556491 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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