AG001A3B

139058-18-7 | Benzoic acid, 3-bromo-4-[(2,2-dimethyl-1-oxopropyl)amino]-

AG001A3B

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CAS Number	139058-18-7
Catalog Number	AG001A3B(AGN-PC-0NKRHA)
Chemical Name	Benzoic acid, 3-bromo-4-[(2,2-dimethyl-1-oxopropyl)amino]-
IUPAC Name	3-bromo-4-(2,2-dimethylpropanoylamino)benzoic acid
InChI	InChI=1S/C12H14BrNO3/c1-12(2,3)11(17)14-9-5-4-7(10(15)16)6-8(9)13/h4-6H,1-3H3,(H,14,17)(H,15,16)
InChI Key	NAOQMMQCVVKTEJ-UHFFFAOYSA-N
MDL Number	MFCD11113010
Molecular Formula	C12H14BrNO3
Molecular Weight	300.1485
SMILES	O=C(O)C1=CC=C(NC(C(C)(C)C)=O)C(Br)=C1
Synonyms	3-bromo-4-pivalamidobenzoic acid, 139058-18-7, AK133937, DTXSID10577354, MFCD11113010, ZINC39951946, AKOS013639160, DS-4732, BC889493, AJ-101026, AX8255488, ST2417538, TC-067294, 4CH-003538, FT-0699423, 3-Bromo-4-(2,2-dimethylpropanamido)benzoic acid, 3-bromo-4-(2,2-dimethylpropanoylamino)benzoic acid, Benzoic acid, 3-bromo-4-[(2,2-dimethyl-1-oxopropyl)amino]-, 3-Bromo-4-pivalamidobenzoicacid,

Complexity	311
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	299.016g/mol
Formal Charge	0
Heavy Atom Count	17
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	300.152g/mol
Monoisotopic Mass	299.016g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	66.4A^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