AG007TBE

111291-97-5 | tert-Butyl 4-ethynylbenzoate

AG007TBE

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CAS Number	111291-97-5
Catalog Number	AG007TBE(AGN-PC-00OIIY)
Chemical Name	tert-Butyl 4-ethynylbenzoate
IUPAC Name	tert-butyl 4-ethynylbenzoate
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
MDL Number	MFCD09037869
Molecular Formula	C13H14O2
Molecular Weight	202.2491
SMILES	C(=O)(OC(C)(C)C)c1ccc(cc1)C#C
Synonyms	TERT-BUTYL 4-ETHYNYLBENZOATE, 111291-97-5, 4-ethynylbenzoic acid tert-butyl ester, AK117009, Benzoic acid,4-ethynyl-, 1,1-dimethylethyl ester, ACMC-20me7u, tert.-butyl 4-ethynylbenzoate, SCHEMBL6258711, CTK4A7283, KS-00000JYP, DTXSID40553404, FWAUARVBLKIMRS-UHFFFAOYSA-N, 2058AA, AB2737, MFCD09037869, ZINC34199262, AKOS015911092, DS-4794, 4-Ethinyl benzoic acid tert.-butyl ester, 4-ethinyl-benzoic acid tert.-butyl ester, AJ-87402, AX8027203, CS-0028342, ST24050020, J3.594.496F, A802336, I14-39104, TERT-BUTYL4-ETHYNYLBENZOATE, C13H14O2, 153286-94-3,

Complexity	269
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	202.099g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	202.253g/mol
Monoisotopic Mass	202.099g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	26.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number