AG00IGQ9

914943-91-2 | tert-Butyl 3-ethynylbenzoate

AG00IGQ9

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CAS Number	914943-91-2
Catalog Number	AG00IGQ9(AGN-PC-0WCYR0)
Chemical Name	tert-Butyl 3-ethynylbenzoate
IUPAC Name	tert-butyl 3-ethynylbenzoate
InChI	InChI=1S/C13H14O2/c1-5-10-7-6-8-11(9-10)12(14)15-13(2,3)4/h1,6-9H,2-4H3
InChI Key	SSDAUMHJIKPITN-UHFFFAOYSA-N
MDL Number	MFCD25542332
Molecular Formula	C13H14O2
Molecular Weight	202.2491
SMILES	O=C(OC(C)(C)C)C1=CC=CC(C#C)=C1
Synonyms	TERT-BUTYL 3-ETHYNYLBENZOATE, 914943-91-2, t-Butyl 3-ethynylbenzoate, SCHEMBL2766199, SSDAUMHJIKPITN-UHFFFAOYSA-N, MFCD25542332, ZINC95803942, AK332816, DS-12145, AX8265592, CS-0088506,

Complexity	277
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	\N
Hazard statements	H302
Packing Group	\N
Precautionary statements	P280-P305+P351+P338
UN Code	\N

Certificate of Analysis

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