AG000Z69

129488-74-0 | 4-(1-Cyano-1-methylethyl)benzoic acid

AG000Z69

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CAS Number	129488-74-0
Catalog Number	AG000Z69(AGN-PC-0026A0)
Chemical Name	4-(1-Cyano-1-methylethyl)benzoic acid
IUPAC Name	4-(2-cyanopropan-2-yl)benzoic acid
InChI	InChI=1S/C11H11NO2/c1-11(2,7-12)9-5-3-8(4-6-9)10(13)14/h3-6H,1-2H3,(H,13,14)
InChI Key	MAVFXLXXHAMJTB-UHFFFAOYSA-N
MDL Number	MFCD12761251
Molecular Formula	C11H11NO2
Molecular Weight	189.2105
SMILES	O=C(O)C1=CC=C(C(C)(C#N)C)C=C1
Synonyms	129488-74-0, 4-(2-Cyanopropan-2-yl)benzoic acid, 4-(2-cyanopropan-2-yl) benzoic acid, 4-(1-cyano-1-methylethyl)benzoic acid, 4-(2-Cyano-2-propyl)benzoic Acid, SCHEMBL104864, MAVFXLXXHAMJTB-UHFFFAOYSA-N, ZINC34347908, AKOS015940649, AJ-88079, CS-12372, SY048025, Benzoic acid, 4-(1-cyano-1-methylethyl)-, FT-0735591, MFCD12761251 (97%), 4-(2-cyanopropan-2-yl)benzoic acid, AldrichCPR, Z2510258204,

Complexity	266
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	189.079g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	189.214g/mol
Monoisotopic Mass	189.079g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	61.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number