AG002JO3

2084-13-1 | 3-(Carboxymethyl)benzoic acid

AG002JO3

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CAS Number	2084-13-1
Catalog Number	AG002JO3(AGN-PC-0JO0YG)
Chemical Name	3-(Carboxymethyl)benzoic acid
IUPAC Name	3-(carboxymethyl)benzoic acid
InChI	InChI=1S/C9H8O4/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)
InChI Key	QNUWEXSGZVBMDV-UHFFFAOYSA-N
MDL Number	MFCD15523567
Molecular Formula	C9H8O4
Molecular Weight	180.1574
NSC Number	108368
SMILES	O=C(O)C1=CC=CC(CC(O)=O)=C1
Synonyms	3-(carboxymethyl)benzoic acid, 2084-13-1, 3-Carboxymethylbenzoic Acid, Benzeneacetic acid,3-carboxy-, Benzeneacetic acid, 3-carboxy-, Homoisophthalsaure, Homoisophthalic acid, NSC108368, AC1L6JTD, AC1Q5VHP, SCHEMBL2707508, CTK4E5269, KS-00000PHL, DTXSID00296224, QNUWEXSGZVBMDV-UHFFFAOYSA-N, ZINC1700536, MFCD15523567, AKOS022183464, FCH1161765, NSC-108368, AJ-30485, AK-78493, DS-17342, SC-45807, AX8222751, ST24041563, AR-1E7447, CID268227, ACN-050259, 20930-00-1,

Complexity	212
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	180.042g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	180.159g/mol
Monoisotopic Mass	180.042g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	74.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.1

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