3-(trifluoromethyl)benzoyl isothiocyanate, 95%

Name: 3-(trifluoromethyl)benzoyl isothiocyanate
Brand: Chempure

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CAS Number

100663-25-0

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About this item

IUPAC name	3-(trifluoromethyl)benzoyl isothiocyanate
inchi	InChI=1S/C9H4F3NOS/c10-9(11,12)7-3-1-2-6(4-7)8(14)13-5-15/h1-4H
inchi key	TUNQKHXTTHRRAB-UHFFFAOYSA-N
molecular formula	C9H4F3NOS
synonyms	3-(trifluoromethyl)benzoyl isothiocyanate 100663-25-0 3-trifluoromethylbenzoyl isothiocyanate SCHEMBL5824828 3-(trifluoromethyl)benzoylisothiocyanate

Computed Properties

Molecular Weight:	231.20 g/mol
XLogP3:	4.7
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	5
Rotatable Bond Count:	1
Exact Mass:	230.99656941 g/mol
Monoisotopic Mass:	230.99656941 g/mol
Topological Polar Surface Area:	61.5 Å²
Heavy Atom Count:	15
Formal Charge:	0
Complexity:	296
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. 3 (100%) Skin Sens. 1 (100%) Eye Dam. 1 (100%)
precautionary statement codes	P261, P264, P264+P265, P270, P272, P280, P301+P316, P302+P352, P305+P354+P338, P317, P321, P330, P333+P317, P362+P364, P405, and P501
hazard statements	H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

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*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!

Product No: AX3219

3-(trifluoromethyl)benzoyl isothiocyanate, 95%

Product No: AX3219

About this item

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About this item

Documentation

Certificate of Analysis

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Product No: AX3219

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?