AG00I9FS

52787-19-6 | 3-(Methoxycarbonyl)benzeneacetic acid

AG00I9FS

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CAS Number	52787-19-6
Catalog Number	AG00I9FS(AGN-PC-00O3UJ)
Chemical Name	3-(Methoxycarbonyl)benzeneacetic acid
IUPAC Name	2-(3-methoxycarbonylphenyl)acetic acid
InChI	InChI=1S/C10H10O4/c1-14-10(13)8-4-2-3-7(5-8)6-9(11)12/h2-5H,6H2,1H3,(H,11,12)
InChI Key	DLWWJGQWXNOQCE-UHFFFAOYSA-N
MDL Number	MFCD18459189
Molecular Formula	C10H10O4
Molecular Weight	194.1840
SMILES	C(=O)(OC)c1cc(CC(=O)O)ccc1
Synonyms	52787-19-6, 2-(3-(methoxycarbonyl)phenyl)acetic acid, 2-[3-(methoxycarbonyl)phenyl]acetic acid, Benzeneacetic acid, 3-(methoxycarbonyl)-, 3-(Methoxycarbonyl)phenylacetic Acid, [3-(methoxycarbonyl)phenyl]acetic acid, SCHEMBL1492405, KS-00000TIE, DLWWJGQWXNOQCE-UHFFFAOYSA-N, MFCD18459189, ZINC34161408, 3-(Methoxycarbonyl)benzeneacetic acid, AKOS005263938, 2-(3-methoxycarbonylphenyl)acetic acid, MCULE-2680076871, NE48371, 3-carboxymethyl benzoic acid methyl ester, AK222883, AS-18970, SY046030, {3-[(methyloxy)carbonyl]phenyl}acetic acid, {3-[(methyloxy) carbonyl]phenyl}acetic acid, BB 0261982, CS-0059794, X3521, MFCD18459189 (95%), Z1753012971, C10H10O4,

Complexity	224
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	194.058g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	194.186g/mol
Monoisotopic Mass	194.058g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	63.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.5

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

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