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697-73-4 molecular structure
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1-(bromomethyl)-4-(trifluoromethyl)benzene

ChemBase ID: 9299
Molecular Formular: C8H6BrF3
Molecular Mass: 239.0324496
Monoisotopic Mass: 237.96049685
SMILES and InChIs

SMILES:
c1c(ccc(c1)CBr)C(F)(F)F
Canonical SMILES:
BrCc1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C8H6BrF3/c9-5-6-1-3-7(4-2-6)8(10,11)12/h1-4H,5H2
InChIKey:
IKSNDOVDVVPSMA-UHFFFAOYSA-N

Cite this record

CBID:9299 http://www.chembase.cn/molecule-9299.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(bromomethyl)-4-(trifluoromethyl)benzene
IUPAC Traditional name
1-(bromomethyl)-4-(trifluoromethyl)benzene
Synonyms
4-(Trifluoromethyl)benzyl bromide
1-(Bromomethyl)-4-(trifluoromethyl)benzene
4-(Bromomethyl)benzotrifluoride
4-(Trifluoromethyl)benzyl bromide 98%
α′-Bromo-α,α,α-trifluoro-p-xylene
4-(Trifluoromethyl)benzyl bromide
alpha'-Bromo-alpha,alpha,alpha-trifluoro-p-xylene
1-(bromomethyl)-4-(trifluoromethyl)benzene
α′-溴-α,α,α-三氟对二甲苯
4-(溴甲基)三氟甲苯
4-(三氟甲基)溴苄
4-(三氟甲基)苄基溴
CAS Number
697-73-4
402-49-3
EC Number
206-947-8
MDL Number
MFCD00000403
Beilstein Number
638980
PubChem SID
160972606
24857474
PubChem CID
123062

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.6238317  LogD (pH = 7.4) 3.6238317 
Log P 3.6238317  Molar Refractivity 44.8821 cm3
Polarizability 16.32559 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)
Melting Point
16 - 18°C expand Show data source
29-33 °C(lit.) expand Show data source
29-33°C expand Show data source
30-31°C expand Show data source
Boiling Point
65-66°C/5mm expand Show data source
65-66°C/5mm expand Show data source
65-69 °C/5 mmHg(lit.) expand Show data source
Flash Point
88°C expand Show data source
88°C(190°F) expand Show data source
Density
1.546 expand Show data source
1.546 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.484 expand Show data source
1.4904 expand Show data source
1.4915 expand Show data source
n20/D 1.484(lit.) expand Show data source
Hydrophobicity(logP)
3.807 expand Show data source
Storage Warning
Corrosive/Lachrymatory/Light Sensitive expand Show data source
IRRITANT, LACHRYMATOR, CORROSIVE 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
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
95% expand Show data source
97% expand Show data source
98% expand Show data source
Linear Formula
CF3C6H4CH2Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 290564 external link
Packaging
1, 5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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