AG002ZT1

3034-86-4 | Benzoic acid, 4-ethynyl-, methyl ester

AG002ZT1

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CAS Number	3034-86-4
Catalog Number	AG002ZT1(AGN-PC-0JU74W)
Chemical Name	Benzoic acid, 4-ethynyl-, methyl ester
IUPAC Name	methyl 4-ethynylbenzoate
InChI	InChI=1S/C10H8O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h1,4-7H,2H3
InChI Key	JPGRSTBIEYGVNO-UHFFFAOYSA-N
MDL Number	MFCD00168820
Molecular Formula	C10H8O2
Molecular Weight	160.1693
SMILES	O=C(OC)c1ccc(C#C)cc1
Synonyms	methyl 4-ethynylbenzoate, 3034-86-4, 4-ETHYNYL-BENZOIC ACID METHYL ESTER, 4-Ethynylbenzoic acid methyl ester, benzoic acid, 4-ethynyl-, methyl ester, methyl4-ethynylbenzoate, 4-ethynylbenzoic acid methylester, MFCD00168820, Benzoic acid,4-ethynyl-, methyl ester, Methyl 4-ethynyl-benzoate, AC1LD02W, SCHEMBL255356, AMBZ0194, CTK4G5015, KS-00000BIK, DTXSID30348700, JPGRSTBIEYGVNO-UHFFFAOYSA-N, 4-(Methoxycarbonyl)phenylacetylene, 4-ethinylbenzoic acid methyl ester, 4-Ethynyl benzoic acid methylester, Methyl 4-ethynylbenzoate, >=90%, 4-ethynyl benzoic acid methyl ester, ACT03047, BCP07485, ANW-45106, BBL100840, EBD210017, STL554634, ZINC32299174, AKOS005255442, AB04259, AM85709, CS-W007435, LS10765, MI01002, TRA0169745, AJ-85197, AK-88481, AS-18277, CJ-17947, SC-53746, SY010689, AB0024083, AB1007702, DB-068275, ST2419583, TR-013052, 4CH-001133, FT-0653213, M2768, W5279, A20556, Y-9462, MFCD00168820 (97+%), S01-0615, W-202253, Z2372280666, InChI=1/C10H8O2/c1-3-8-4-6-9(7-5-8)10(11)12-2/h1,4-7H,2H, 4-ethynylbenzoicacid methylester, C10H8O2, CID640163, ACN-028418, Methyl 4-ethynylbenzoate, 98% - 1G 1g,

Complexity	203
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	160.052g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	160.172g/mol
Monoisotopic Mass	160.052g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	26.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.6

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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