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Product No: AA0074

4-Chloro-3-(trifluoromethyl)phenyl isocyanate, 98%

Name: 4-Chloro-3-(trifluoromethyl)phenyl isocyanate
Brand: Chempure
Rating: 4 (1 reviews)

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CAS Number

327-78-6

Molecular Weight

221.56

Formula

ClC6H3(CF3)NCO

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About this item

IUPAC name	1-chloro-4-isocyanato-2-(trifluoromethyl)benzene
inchi	InChI=1S/C8H3ClF3NO/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
inchi key	NBJZEUQTGLSUOB-UHFFFAOYSA-N
molecular formula	C8H3ClF3NO
synonyms	4-Chloro-3-(trifluoromethyl)phenyl isocyanate 327-78-6 1-chloro-4-isocyanato-2-(trifluoromethyl)benzene 4-Chloro-3-(trifluoromethyl)phenylisocyanate MFCD00013874

Computed Properties

Molecular Weight:	221.56 g/mol
XLogP3:	5
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	5
Rotatable Bond Count:	1
Exact Mass:	220.9855259 g/mol
Monoisotopic Mass:	220.9855259 g/mol
Topological Polar Surface Area:	29.4 Å²
Heavy Atom Count:	14
Formal Charge:	0
Complexity:	250
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

hazard signal	Danger
hazard classes and categories	Acute Tox. 4 (98%) Acute Tox. 4 (85.7%) Skin Irrit. 2 (100%) Eye Irrit. 2 (95.9%) Acute Tox. 4 (93.9%) Resp. Sens. 1 (12.2%) STOT SE 3 (95.9%)
precautionary statement codes	P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501
hazard statements	H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (85.7%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (95.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (93.9%): Harmful if inhaled [Warning Acute toxicity, inhalation] H334 (12.2%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] H335 (95.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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About this item

Documentation

Certificate of Analysis

Lot Number

Require a Sample Certificate of Analysis (COA) ?

CAS #

*This document is like a lab demo—an example Certificate of Analysis (COA) that showcases what a COA looks like but may not match the latest batch in all its glory. Think of it as a chemistry experiment: close, but not quite the final reaction!

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About this item

IUPAC name	1-chloro-4-isocyanato-2-(trifluoromethyl)benzene
inchi	InChI=1S/C8H3ClF3NO/c9-7-2-1-5(13-4-14)3-6(7)8(10,11)12/h1-3H
inchi key	NBJZEUQTGLSUOB-UHFFFAOYSA-N
molecular formula	C8H3ClF3NO
synonyms	4-Chloro-3-(trifluoromethyl)phenyl isocyanate 327-78-6 1-chloro-4-isocyanato-2-(trifluoromethyl)benzene 4-Chloro-3-(trifluoromethyl)phenylisocyanate MFCD00013874

Computed Properties

Molecular Weight:	221.56 g/mol
XLogP3:	5
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	5
Rotatable Bond Count:	1
Exact Mass:	220.9855259 g/mol
Monoisotopic Mass:	220.9855259 g/mol
Topological Polar Surface Area:	29.4 Å²
Heavy Atom Count:	14
Formal Charge:	0
Complexity:	250
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

hazard signal	Danger
hazard classes and categories	Acute Tox. 4 (98%) Acute Tox. 4 (85.7%) Skin Irrit. 2 (100%) Eye Irrit. 2 (95.9%) Acute Tox. 4 (93.9%) Resp. Sens. 1 (12.2%) STOT SE 3 (95.9%)
precautionary statement codes	P233, P260, P261, P264, P264+P265, P270, P271, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501
hazard statements	H302 (98%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (85.7%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (95.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (93.9%): Harmful if inhaled [Warning Acute toxicity, inhalation] H334 (12.2%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] H335 (95.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Product No: AA0074

4-Chloro-3-(trifluoromethyl)phenyl isocyanate, 98%

Product No: AA0074

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

SAFETY AND HAZARDS

About this item

Documentation

Certificate of Analysis

Require a Sample Certificate of Analysis (COA) ?

Reviews

Product No: AA0074

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?