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939-99-1 molecular structure
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1-(chloromethyl)-4-(trifluoromethyl)benzene

ChemBase ID: 9304
Molecular Formular: C8H6ClF3
Molecular Mass: 194.5814496
Monoisotopic Mass: 194.01101253
SMILES and InChIs

SMILES:
c1c(ccc(c1)CCl)C(F)(F)F
Canonical SMILES:
ClCc1ccc(cc1)C(F)(F)F
InChI:
InChI=1S/C8H6ClF3/c9-5-6-1-3-7(4-2-6)8(10,11)12/h1-4H,5H2
InChIKey:
MCHDHQVROPEJJT-UHFFFAOYSA-N

Cite this record

CBID:9304 http://www.chembase.cn/molecule-9304.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(chloromethyl)-4-(trifluoromethyl)benzene
IUPAC Traditional name
1-(chloromethyl)-4-(trifluoromethyl)benzene
Synonyms
α′-Chloro-α,α,α-trifluoro-p-xylene
4-(Trifluoromethyl)benzyl chloride
4-(Trifluoromethyl)benzyl chloride 98%
4-(Trifluoromethyl)benzyl chloride
alpha'-Chloro-alpha,alpha,alpha-trifluoro-p-xylene
1-(chloromethyl)-4-(trifluoromethyl)benzene
α′-氯-α,α,α-三氟对二甲苯
4-(三氟甲基)氯苄
4-(三氟甲基)苄基氯
CAS Number
939-99-1
MDL Number
MFCD00040772
Beilstein Number
511085
PubChem SID
160972611
24862581
PubChem CID
123096

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4383364  LogD (pH = 7.4) 3.4383364 
Log P 3.4383364  Molar Refractivity 41.8986 cm3
Polarizability 15.219881 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
68 °C/12 mmHg(lit.) expand Show data source
68°C/12mm expand Show data source
68°C/12mm expand Show data source
Flash Point
165.2 °F expand Show data source
73°C expand Show data source
74 °C expand Show data source
74°C(165°F) expand Show data source
Density
1.315 expand Show data source
1.315 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.464 expand Show data source
1.4640 expand Show data source
n20/D 1.464(lit.) expand Show data source
Hydrophobicity(logP)
3.587 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
UN3265 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
34-36/37 expand Show data source
Safety Statements
23-26-27-36/37/39-45 expand Show data source
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
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314-H318-H227 expand Show data source
H314-H335 expand Show data source
GHS Precautionary statements
P210-P260-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-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
98% expand Show data source
Linear Formula
CF3C6H4CH2Cl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 365815 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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