AG0054ZF

78114-07-5 | Benzoic acid, 2,6-diethyl-

AG0054ZF

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CAS Number	78114-07-5
Catalog Number	AG0054ZF(AGN-PC-0M90Z0)
Chemical Name	Benzoic acid, 2,6-diethyl-
IUPAC Name	2,6-diethylbenzoic acid
InChI	InChI=1S/C11H14O2/c1-3-8-6-5-7-9(4-2)10(8)11(12)13/h5-7H,3-4H2,1-2H3,(H,12,13)
InChI Key	NIHOKFPCYMIIGM-UHFFFAOYSA-N
MDL Number	MFCD09260802
Molecular Formula	C11H14O2
Molecular Weight	178.2277
SMILES	O=C(O)C1=C(CC)C=CC=C1CC
Synonyms	2,6-diethylbenzoic acid, 78114-07-5, Benzoic acid, 2,6-diethyl-, AC1P1XQY, Benzoicacid,2,6-diethyl-, AE-562/43287026, SCHEMBL423306, CTK2G5688, DTXSID80429098, NIHOKFPCYMIIGM-UHFFFAOYSA-N, ZINC7023230, SBB089436, AKOS006330486, CID8167098,

Complexity	165
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	178.099g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	178.231g/mol
Monoisotopic Mass	178.099g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	37.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3

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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