AG00485B

883106-26-1 | 3,5-Diethynylbenzoic acid

AG00485B

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CAS Number	883106-26-1
Catalog Number	AG00485B(AGN-PC-0NHKIL)
Chemical Name	3,5-Diethynylbenzoic acid
IUPAC Name	3,5-diethynylbenzoic acid
InChI	InChI=1S/C11H6O2/c1-3-8-5-9(4-2)7-10(6-8)11(12)13/h1-2,5-7H,(H,12,13)
InChI Key	KUZBIUTZPWIHSI-UHFFFAOYSA-N
MDL Number	MFCD06658429
Molecular Formula	C11H6O2
Molecular Weight	170.1641
SMILES	O=C(O)C1=CC(C#C)=CC(C#C)=C1
Synonyms	3,5-Diethynylbenzoic acid, 883106-26-1, 3,5-DIETHYNYL-BENZOIC ACID, 3,5-Diethynylbenzoicacid, Benzoic acid,3,5-diethynyl-, SCHEMBL689840, Benzoic acid, 3,5-diethynyl-, CTK5F9600, DTXSID10476232, KS-00000JV4, CD-213, FCH832830, MFCD06658429, ZINC72194434, AKOS006227700, DS-7858, AK154156, SC-90577, AB1007978, AJ-119579, AX8025461, RT-008226, FT-0692002, X6237, null, C11H6O2, 3,5-DIETHYNYL-BENZOICACID,

Complexity	275
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	170.037g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	170.167g/mol
Monoisotopic Mass	170.037g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	37.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.9

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

Lot Number