1-fluoro-3-isothiocyanato-5-(trifluoromethyl)benzene, 95%

Name: 1-fluoro-3-isothiocyanato-5-(trifluoromethyl)benzene
Brand: Chempure

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CAS Number

1027513-10-5

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About this item

IUPAC name	1-fluoro-3-isothiocyanato-5-(trifluoromethyl)benzene
inchi	InChI=1S/C8H3F4NS/c9-6-1-5(8(10,11)12)2-7(3-6)13-4-14/h1-3H
inchi key	JVRZULHQGCMNER-UHFFFAOYSA-N
molecular formula	C8H3F4NS
synonyms	1027513-10-5 3-fluoro-5-(trifluoromethyl)phenylisothiocyanate 3-Fluoro-5-(trifluoromethyl)phenyl isothiocyanate 1-fluoro-3-isothiocyanato-5-(trifluoromethyl)benzene SCHEMBL12762509

Computed Properties

Molecular Weight:	221.18 g/mol
XLogP3:	4.3
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	6
Rotatable Bond Count:	1
Exact Mass:	220.99223292 g/mol
Monoisotopic Mass:	220.99223292 g/mol
Topological Polar Surface Area:	44.4 Å²
Heavy Atom Count:	14
Formal Charge:	0
Complexity:	246
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 (100%) Skin Corr. 1B (100%) Skin Sens. 1 (100%) Resp. Sens. 1 (100%) STOT SE 3 (100%)
precautionary statement codes	P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P333+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501
hazard statements	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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Documentation

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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!

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About this item

IUPAC name	1-fluoro-3-isothiocyanato-5-(trifluoromethyl)benzene
inchi	InChI=1S/C8H3F4NS/c9-6-1-5(8(10,11)12)2-7(3-6)13-4-14/h1-3H
inchi key	JVRZULHQGCMNER-UHFFFAOYSA-N
molecular formula	C8H3F4NS
synonyms	1027513-10-5 3-fluoro-5-(trifluoromethyl)phenylisothiocyanate 3-Fluoro-5-(trifluoromethyl)phenyl isothiocyanate 1-fluoro-3-isothiocyanato-5-(trifluoromethyl)benzene SCHEMBL12762509

Computed Properties

Molecular Weight:	221.18 g/mol
XLogP3:	4.3
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	6
Rotatable Bond Count:	1
Exact Mass:	220.99223292 g/mol
Monoisotopic Mass:	220.99223292 g/mol
Topological Polar Surface Area:	44.4 Å²
Heavy Atom Count:	14
Formal Charge:	0
Complexity:	246
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 (100%) Skin Corr. 1B (100%) Skin Sens. 1 (100%) Resp. Sens. 1 (100%) STOT SE 3 (100%)
precautionary statement codes	P233, P260, P261, P264, P270, P271, P272, P280, P284, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P333+P317, P342+P316, P362+P364, P363, P403, P403+P233, P405, and P501
hazard statements	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Product No: AY1618

1-fluoro-3-isothiocyanato-5-(trifluoromethyl)benzene, 95%

Product No: AY1618

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: AY1618

About this item

NAME AND IDENTIFIERS

CHEMICAL AND PHYSICAL PROPERTIES

SAFETY AND HAZARDS

Require a Sample Certificate of Analysis (COA) ?