4-(Trifluoromethylthio)benzyl bromide - CAS 21101-63-3

Catalog:	BB016606
Product Name:	4-(Trifluoromethylthio)benzyl bromide
CAS:	21101-63-3
Synonyms:	1-(bromomethyl)-4-(trifluoromethylsulfanyl)benzene

Technical Data

Safety and Hazards

Patents

Computed Properties

IUPAC Name:	1-(bromomethyl)-4-(trifluoromethylsulfanyl)benzene
Description:	4-(Trifluoromethylthio)benzyl bromide (CAS# 21101-63-3) is a useful research chemical compound.
Molecular Weight:	271.10
Molecular Formula:	C8H6BrF3S
Canonical SMILES:	C1=CC(=CC=C1CBr)SC(F)(F)F
InChI:	InChI=1S/C8H6BrF3S/c9-5-6-1-3-7(4-2-6)13-8(10,11)12/h1-4H,5H2
InChI Key:	VAYGJBCOCRVROJ-UHFFFAOYSA-N
Boiling Point:	115-118 °C / 13 mmHg
Melting Point:	48-50 °C
Purity:	95 %
Density:	1.646 g/cm³
Appearance:	White to off-white crystalline powder
MDL:	MFCD00129189
LogP:	4.19340

Publication Number	Title	Priority Date
WO-2020243423-A1	Tead inhibitors and uses thereof	20190531
AU-2017380282-A1	Pyran derivatives as cyp11a1 (cytochrome p450 monooxygenase 11a1) inhibitors	20161222
US-2019359601-A1	Pyran dervatives as cyp11a1 (cytochrome p450 monooxygenase 11a1) inhibitors	20161222
US-10717726-B2	Pyran dervatives as CYP11A1 (cytochrome P450 monooxygenase 11A1) inhibitors	20161222
US-2020299280-A1	Pyran dervatives as cyp11a1 (cytochrome p450 monooxygenase 11a1) inhibitors	20161222

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Related Functional Groups

Sulfur Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[162894-76-0]
2-Hydroxyethane-1-sulfonamide
[1005626-64-1]
3-(1,3-Dimethylpyrazol-4-yl)-5-[(1-methylpyrazol-4-yl)methylidene]-2-sulfanylideneimidazolidin-4-one
[42729-26-0]
3-(Trifluoromethylthio)phenyl isothiocyanate
[832739-83-0]
3-[(4-Chlorophenyl)sulfonyl]-5-methoxyaniline
[862649-86-3]
3-[(4-Chlorophenyl)sulfonyl]-5-nitrophenol

GHS Hazard Statement:	H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

Complexity:	152
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	269.93257
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	269.93257
Rotatable Bond Count:	2
Topological Polar Surface Area:	25.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	4.2