4-Chloro-3-(trifluoromethyl)phenyl isocyanate
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4-Chloro-3-(trifluoromethyl)phenyl isocyanate
structure -
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CAS No:
327-78-6
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Formula:
C8H3ClF3NO
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Chemical Name:
4-Chloro-3-(trifluoromethyl)phenyl isocyanate
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Synonyms:
Benzene,1-chloro-4-isocyanato-2-(trifluoromethyl)-;Isocyanic acid,4-chloro-α,α,α-trifluoro-m-tolyl ester;1-Chloro-4-isocyanato-2-(trifluoromethyl)benzene;4-Chloro-3-(trifluoromethyl)phenyl isocyanate;3-Trifluoromethyl-4-chlorophenyl isocyanate;4-Chloro-α,α,α-trifluoro-m-tolyl isocyanate;4-Chloro-1-isocyanato-3-trifluoromethylbenzene
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CAS No:
4-Chloro-3-(trifluoromethyl)phenyl isocyanate Basic Attributes
221.56
221.56
608-783-6
DTXSID70369818
29291090
Characteristics
29.4
5
white to yellowish low melting solid, powder or chunks
1.4720 (estimate)
40-42 °C(lit.)
86-89 °C @ Press: 14 Torr
99ºC
1.487
Safety Information
Ⅲ
6.1
2811
3
6.1
7-26-27-37/39-36/37/39-45-23
Xn
P261, P264, P270, P271, P280, P285, P301+P312, P302+P352, P304+P312, P304+P340, P304+P341, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P342+P311, P362, P363, P403+P233, P405, P501
H302
|Danger|H302 (97.92%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P285, P301+P312, P302+P352, P304+P312, P304+P340, P304+P341, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P342+P311, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 48 companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
4-Chloro-3-(trifluoromethyl)phenyl isocyanate Use and Manufacturing
4-Chloro-3-(trifluoromethyl)phenyl isocyanate may be used in the synthesis of: N-(5′-deoxy-3′-O-tert-butyldimethylsilyl-β-D-thymidin-5′-yl)-N′-(4-chloro-3-trifluoromethylphenyl)-thiourea [1,3-bis(4-chloro-α,α,α-trifluoro-m-tolyl)urea] trans-1-(4-chloro-3-trifluoromethyl-phenyl)-3-(4-hydroxy-cyclohexyl)-urea
Computed Properties
Molecular Weight:221.56
XLogP3:5
Hydrogen Bond Acceptor Count:5
Rotatable Bond Count:1
Exact Mass:220.9855259
Monoisotopic Mass:220.9855259
Topological Polar Surface Area:29.4
Heavy Atom Count:14
Complexity:250
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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4-Chloro-3-(trifluoromethyl)phenyl isocyanate
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