AG008ROQ

10601-99-7 | 3-Ethynyl-Benzoic Acid

AG008ROQ

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CAS Number	10601-99-7
Catalog Number	AG008ROQ(AGN-PC-0NL4PM)
Chemical Name	3-Ethynyl-Benzoic Acid
IUPAC Name	3-ethynylbenzoic acid
InChI	InChI=1S/C9H6O2/c1-2-7-4-3-5-8(6-7)9(10)11/h1,3-6H,(H,10,11)
InChI Key	PHPIMLZTBYCDSX-UHFFFAOYSA-N
MDL Number	MFCD06658448
Molecular Formula	C9H6O2
Molecular Weight	146.1427
SMILES	O=C(O)C1=CC=CC(C#C)=C1
Synonyms	3-Ethynylbenzoic acid, 10601-99-7, 3-ETHYNYL-BENZOIC ACID, m-ethynylbenzoic acid, Benzoic acid,3-ethynyl-, Benzoic acid, 3-ethynyl-, 3-ethynyl benzoic acid, 3-Ethynylbenzoic acid, 95%, SCHEMBL256865, CTK4A4282, DTXSID30579234, PHPIMLZTBYCDSX-UHFFFAOYSA-N, 5335AH, AB1443, CE-876, MFCD06658448, STK087556, ZINC27838115, AKOS005257051, AJ-83365, AK-46098, DS-13769, AB1007698, CS-0044005, FT-0650527, Y-2374, A801357, I14-33546, null, C9H6O2, Benzoic acid, 3-ethynyl- (9CI), (3-methylbenzyl)(tetrahydrofuran-2-ylmethyl)amine,

Complexity	199
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	146.037g/mol
Formal Charge	0
Heavy Atom Count	11
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	146.145g/mol
Monoisotopic Mass	146.037g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	37.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.3

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

Lot Number