AG004RRP

872091-00-4 | 3-(2-Cyanopropan-2-yl)benzoic acid

AG004RRP

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CAS Number	872091-00-4
Catalog Number	AG004RRP(AGN-PC-0C2J0B)
Chemical Name	3-(2-Cyanopropan-2-yl)benzoic acid
IUPAC Name	3-(2-cyanopropan-2-yl)benzoic acid
InChI	InChI=1S/C11H11NO2/c1-11(2,7-12)9-5-3-4-8(6-9)10(13)14/h3-6H,1-2H3,(H,13,14)
InChI Key	VSCTXXVTZNQKAX-UHFFFAOYSA-N
MDL Number	MFCD19694856
Molecular Formula	C11H11NO2
Molecular Weight	189.2105
SMILES	CC(C)(C#N)C1=CC=CC(=C1)C(O)=O
Synonyms	3-(2-Cyanopropan-2-yl)benzoic acid, 872091-00-4, 3-(1-Cyano-1-methylethyl)benzoic acid, 3-(2-Cyano-2-propyl)benzoic Acid, Benzoic acid, 3-(1-cyano-1-methylethyl)-, SCHEMBL825726, CTK3C5356, KS-00003KTK, DTXSID30720406, VSCTXXVTZNQKAX-UHFFFAOYSA-N, BCP21383, ANW-56468, MFCD19694856, RW4126, ZINC82046563, AKOS016002490, CS-W009132, FS-3611, QC-3664, 3-(1-cyano-1-methylethyl)-benzoic acid, AK-81056, SY010543, 3-(1-Cyano-1-methyl-ethyl)-benzoic acid, 3 -(1 cyano-1 -methylethyl) benzoic acid, AB1011776, AJ-124258, TC-145213, 4CH-012073, ST24022531, Z5230, MFCD19694856 (95%), M-8475, null, C11H11NO2, 3-(2-Cyanopropan-2-yl)benzoicacid,

Complexity	274
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	2.7

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

Lot Number