Propargyl benzoate - CAS 6750-04-5

Catalog:	BB033296
Product Name:	Propargyl benzoate
CAS:	6750-04-5
Synonyms:	2-Propyn-1-ol, 1-benzoate; 2-Propyn-1-ol, benzoate; 2-Propyn-1-yl benzoate; 2-Propynyl benzoate; 3-Propynyl benzoate; Benzoic acid 2-propynyl ester; Benzoic acid propargyl ester; NSC 349955

Technical Data

Patents

Computed Properties

IUPAC Name:	prop-2-ynyl benzoate
Molecular Weight:	160.17
Molecular Formula:	C10H8O2
Canonical SMILES:	C#CCOC(=O)C1=CC=CC=C1
InChI:	InChI=1S/C10H8O2/c1-2-8-12-10(11)9-6-4-3-5-7-9/h1,3-7H,8H2
InChI Key:	NBDHEMWCIUHARG-UHFFFAOYSA-N
Boiling Point:	103-109°C at 8 Torr
Purity:	≥95%
Density:	1.0208 g/cm3
Appearance:	Colorless liquid
Storage:	Store at 2-8°C
MDL:	MFCD00996341
LogP:	1.47660

Publication Number	Title	Priority Date
CN-112510259-A	Non-aqueous electrolyte and lithium battery	20201125
JP-6851527-B2	Non-aqueous electrolyte solution and non-aqueous electrolyte battery using it	20200407
WO-2021095574-A1	Electrode and electrochemical device	20191113
WO-2021020005-A1	Alkali metal electrode treatment agent, electrolytic solution for alkali metal secondary battery, alkali metal electrode, alkali metal secondary battery, and module	20190731
TW-202107759-A	Electrolyte, secondary battery and module	20190605

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Complexity:	193
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	160.052429494
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	160.052429494
Rotatable Bond Count:	3
Topological Polar Surface Area:	26.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.9