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 |
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 |
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 |
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 |
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 |
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