AG003QAN

10602-03-6 | Ethyl 4-ethynylbenzoate

AG003QAN

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CAS Number	10602-03-6
Catalog Number	AG003QAN(AGN-PC-00PLEE)
Chemical Name	Ethyl 4-ethynylbenzoate
IUPAC Name	ethyl 4-ethynylbenzoate
InChI	InChI=1S/C11H10O2/c1-3-9-5-7-10(8-6-9)11(12)13-4-2/h1,5-8H,4H2,2H3
InChI Key	CKAGLAFXBLZHAS-UHFFFAOYSA-N
MDL Number	MFCD00168821
Molecular Formula	C11H10O2
Molecular Weight	174.1959
SMILES	O=C(OCC)C1=CC=C(C#C)C=C1
Synonyms	Ethyl 4-Ethynylbenzoate, 10602-03-6, Benzoic acid, 4-ethynyl-, ethyl ester, Ethyl4-Ethynylbenzoate, 4-Ethynyl-benzoic acid ethyl ester, AK-83790, ethyl p-ethynylbenzoate, Ethyl-4-ethynylbenzoate, ethyl 4-ethynyl-benzoate, SCHEMBL1007303, CKAGLAFXBLZHAS-UHFFFAOYSA-, CTK0G4097, KS-00000BJX, DTXSID80573863, 4-Ethynylbenzoic acid ethyl ester, CKAGLAFXBLZHAS-UHFFFAOYSA-N, CS-D0535, MFCD00168821, ZINC34579747, AKOS015888301, FCH1138118, TRA0077378, AJ-89470, AM802882, CJ-18479, CS-11272, SC-02526, SY013309, AB1007699, AX8269116, DB-059427, TC-308291, FT-0762158, X6518, K-0520, MFCD00168821 (95+%), 2-Cyclopropyl- 4-oxazolecarboxylic acid ethyl ester, I01-10442, InChI=1/C11H10O2/c1-3-9-5-7-10(8-6-9)11(12)13-4-2/h1,5-8H,4H2,2H3, null, methyl 4-ethynylbenzoate, C11H10O2, 78-70-6, 94-08-6,

Complexity	216
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	174.068g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	174.199g/mol
Monoisotopic Mass	174.068g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	26.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard statements	H302
Precuationary statements	P280-P305+P351+P338
Siginal words

Certificate of Analysis

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