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50824-05-0 molecular structure
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1-(bromomethyl)-4-(trifluoromethoxy)benzene

ChemBase ID: 9178
Molecular Formular: C8H6BrF3O
Molecular Mass: 255.0318496
Monoisotopic Mass: 253.95541147
SMILES and InChIs

SMILES:
c1c(ccc(c1)CBr)OC(F)(F)F
Canonical SMILES:
BrCc1ccc(cc1)OC(F)(F)F
InChI:
InChI=1S/C8H6BrF3O/c9-5-6-1-3-7(4-2-6)13-8(10,11)12/h1-4H,5H2
InChIKey:
JDNPUJCKXLOHOW-UHFFFAOYSA-N

Cite this record

CBID:9178 http://www.chembase.cn/molecule-9178.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(bromomethyl)-4-(trifluoromethoxy)benzene
IUPAC Traditional name
1-(bromomethyl)-4-(trifluoromethoxy)benzene
Synonyms
4-(Trifluoromethoxy)benzyl bromide
4-(Trifluoromethoxy)benzyl bromide 97%
4-(Trifluoromethoxy)benzyl bromide
1-(bromomethyl)-4-(trifluoromethoxy)benzene
4-(三氟甲氧基)溴苄
4-(三氟甲氧基)苄基溴
CAS Number
50824-05-0
MDL Number
MFCD00061238
Beilstein Number
2521451
PubChem SID
160972485
24863081
PubChem CID
142785

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.177095  LogD (pH = 7.4) 4.177095 
Log P 4.177095  Molar Refractivity 41.9787 cm3
Polarizability 17.139227 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
22-24°C expand Show data source
Boiling Point
63°C/3mm expand Show data source
63°C/3mm expand Show data source
82-84 °C/10 mmHg(lit.) expand Show data source
82-84°C/10mm expand Show data source
Flash Point
201.2 °F expand Show data source
94 °C expand Show data source
94°C expand Show data source
94°C(201°F) expand Show data source
Density
1.594 expand Show data source
1.594 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.48 expand Show data source
1.480 expand Show data source
1.4800 expand Show data source
n20/D 1.48(lit.) expand Show data source
Hydrophobicity(logP)
3.952 expand Show data source
Storage Warning
Corrosive/Lachrymatory expand Show data source
LACHRYMATOR, CORROSIVE expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 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
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
20-26-36/37/39-45 expand Show data source
26-27-28-36/37/39-45 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
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 2 expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
CF3OC6H4CH2Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 370622 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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