AG0038SL

33577-99-0 | Benzoic acid, 2-ethynyl-, methyl ester

AG0038SL

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CAS Number	33577-99-0
Catalog Number	AG0038SL(AGN-PC-0JQMNM)
Chemical Name	Benzoic acid, 2-ethynyl-, methyl ester
IUPAC Name	methyl 2-ethynylbenzoate
InChI	InChI=1S/C10H8O2/c1-3-8-6-4-5-7-9(8)10(11)12-2/h1,4-7H,2H3
InChI Key	LBMDZNOARBBHHG-UHFFFAOYSA-N
MDL Number	MFCD12547057
Molecular Formula	C10H8O2
Molecular Weight	160.1693
NSC Number	649436
SMILES	COC(=O)c1ccccc1C#C
Synonyms	Methyl 2-ethynylbenzoate, 33577-99-0, benzoic acid, 2-ethynyl-, methyl ester, 2-Ethynyl-benzoic acid methyl ester, 2-ethynylbenzoic acid methyl ester, NSC649436, ortho-methoxycarbonylphenylacetylene, AK-64821, methyl ethynylbenzoate, AC1L86FO, SCHEMBL498003, AC1Q43X6, AMBZ0198, CHEMBL1998059, CTK1B8318, KS-00000OXE, LBMDZNOARBBHHG-UHFFFAOYSA-, DTXSID80327368, LBMDZNOARBBHHG-UHFFFAOYSA-N, ZINC1631806, BBL101154, MFCD12547057, STL554950, AKOS005257077, AB65625, AM85730, CHM0066488, FCH1136491, NSC-649436, RL03237, ACM33577990, AJ-28457, AS-19194, NCI60_017236, OR400248, SC-53869, 2-ETHYNYL BENZOIC ACID METHYL ESTER, AB1007695, AX8215792, DB-021057, 4CH-024912, FT-0742903, ST24047711, X5253, A821854, J-522013, InChI=1/C10H8O2/c1-3-8-6-4-5-7-9(8)10(11)12-2/h1,4-7H,2H3, Orthomethoxycarbonylphenylacetylene; 2-Ethynyl-benzoic acid methyl ester; 2-Ethynylabenzoic acid methyl ester; 1-Ethynyl-2-methoxycarbonylbenzene; 2-Ethynylbenzoic acid methyl ester; 2-Methoxycarbonylphenylacetylene, C10H8O2, CID373287, methyl 2-ethynylbenzoate, 95% - 1G 1g,

Complexity	211
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	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

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