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4-(Trifluoromethyl)phenyl isothiocyanate

4-(Trifluoromethyl)phenyl isothiocyanate - CAS 1645-65-4

Name: 4-(Trifluoromethyl)phenyl isothiocyanate
Brand: BOC Sciences
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Catalog:	BB012120
Product Name:	4-(Trifluoromethyl)phenyl isothiocyanate
CAS:	1645-65-4
Synonyms:	1-isothiocyanato-4-(trifluoromethyl)benzene

Technical Data

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Computed Properties

IUPAC Name:	1-isothiocyanato-4-(trifluoromethyl)benzene
Description:	4-(Trifluoromethyl)phenyl isothiocyanate (CAS# 1645-65-4) is a useful research chemical.
Molecular Weight:	203.18
Molecular Formula:	C8H4F3NS
Canonical SMILES:	C1=CC(=CC=C1C(F)(F)F)N=C=S
InChI:	InChI=1S/C8H4F3NS/c9-8(10,11)6-1-3-7(4-2-6)12-5-13/h1-4H
InChI Key:	DQEVDFQAYLIBRD-UHFFFAOYSA-N
Boiling Point:	116-118 °C (20 mmHg)
Melting Point:	41-43 °C
Purity:	95 %
Density:	1.26 g/cm³
Appearance:	White to yellow solid
MDL:	MFCD00039645
LogP:	3.43970

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Related Functional Groups

Sulfur Compounds

[91125-43-8]C15H22O5S.Na
Sulfophenyl nonanoate sodium salt
[71996-48-0]C14H14O2S
1-Methyl-2-[(phenylsulfonyl)methyl]benzene
[162894-76-0]C2H7NO3S
2-Hydroxyethane-1-sulfonamide
[1005626-64-1]C13H14N6OS
3-(1,3-Dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
[42729-26-0]C8H4F3NS2
3-(Trifluoromethylthio)phenyl isothiocyanate
[5310-68-9]C6H4ClF5S
4-Chlorophenylsulphur pentafluoride

GHS Hazard Statement:	H314 (97.78%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P261, P264, P280, P285, P301+P330+P331, P303+P361+P353, P304+P340, P304+P341, P305+P351+P338, P310, P321, P342+P311, P363, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
CN-113354592-A	2-thioquinazolinone compound and preparation method and application thereof	20210630
CN-111978312-A	5-aryl-1, 3, 4-thiadiazole/1, 3, 4-oxadiazole-2-amine compound and preparation method and application thereof	20200918
CN-111606865-A	Asymmetric substituted 1,3, 5-triazine compound and preparation method and application thereof	20200608
WO-2021194908-A1	Modified dipeptide cleavases, uses thereof and related kits	20200324
CN-113262218-A	Application of isothiocyanate compounds	20200214

Complexity:	212
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	203.00165479
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	203.00165479
Rotatable Bond Count:	1
Topological Polar Surface Area:	44.4 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.4