tert-Butyl 4-Ethynylbenzoate - CAS 111291-97-5
Catalog: |
BB002749 |
Product Name: |
tert-Butyl 4-Ethynylbenzoate |
CAS: |
111291-97-5 |
Synonyms: |
4-ethynylbenzoic acid tert-butyl ester; tert-butyl 4-ethynylbenzoate |
IUPAC Name: | tert-butyl 4-ethynylbenzoate |
Description: | tert-Butyl 4-Ethynylbenzoate (CAS# 111291-97-5) is a useful research chemical. |
Molecular Weight: | 202.25 |
Molecular Formula: | C13H14O2 |
Canonical SMILES: | CC(C)(C)OC(=O)C1=CC=C(C=C1)C#C |
InChI: | InChI=1S/C13H14O2/c1-5-10-6-8-11(9-7-10)12(14)15-13(2,3)4/h1,6-9H,2-4H3 |
InChI Key: | FWAUARVBLKIMRS-UHFFFAOYSA-N |
Boiling Point: | 279.525 °C at 760 mmHg |
Density: | 1.046 g/cm3 |
Appearance: | Solid |
LogP: | 2.62320 |
Publication Number | Title | Priority Date |
CN-112439426-A | Supported plasmon nano-alloy photocatalyst | 20201208 |
WO-2020236828-A1 | Narrow emission dyes, compositions comprising same, and methods for making and using same | 20190520 |
WO-2020207941-A1 | Heterocyclic compounds as inhibitors of monoacylglycerol lipase (magl) | 20190409 |
TW-202104236-A | New heterocyclic compounds | 20190409 |
CA-2768532-A1 | 17-hydroxy-17-pentafluorethyl-estra-4,9(10)-dien-11-ethinylphenyl derivatives, methods for the production thereof and use thereof for treating diseases | 20090721 |
Complexity: | 269 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 202.099379685 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 202.099379685 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 26.3 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3 |
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