AG01A17X

161796-11-8 | 4-(methoxycarbonyl)-3-fluorobenzoic acid

AG01A17X

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CAS Number	161796-11-8
Catalog Number	AG01A17X(AGN-PC-0O4MJI)
Chemical Name	4-(methoxycarbonyl)-3-fluorobenzoic acid
IUPAC Name	3-fluoro-4-methoxycarbonylbenzoic acid
InChI	InChI=1S/C9H7FO4/c1-14-9(13)6-3-2-5(8(11)12)4-7(6)10/h2-4H,1H3,(H,11,12)
InChI Key	BHCZVQVKEQQOAN-UHFFFAOYSA-N
MDL Number	MFCD20639684
Molecular Formula	C9H7FO4
Molecular Weight	198.1479
SMILES	COC(=O)C1=C(C=C(C(=O)O)C=C1)F
Synonyms	3-fluoro-4-(methoxycarbonyl)benzoic acid, 161796-11-8, Methyl 4-carboxy-2-fluorobenzoate, 1,4-Benzenedicarboxylic acid, 2-fluoro-, 1-methyl ester, SCHEMBL1482927, BHCZVQVKEQQOAN-UHFFFAOYSA-N, MFCD20639684, ZINC83254815, 3-fluoro-4-methoxycarbonylbenzoic acid, AKOS026482370, 2-Fluoroterephthalic acid 1-methyl ester, AS-43940, AK00739557, Z1982493958, 4-(methoxycarbonyl)-3-fluorobenzoic acid,

Complexity	241
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	198.033g/mol
Formal Charge	0
Heavy Atom Count	14
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	198.149g/mol
Monoisotopic Mass	198.033g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	63.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.4

GHS Hazard and Precautionary Statements

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

Certificate of Analysis

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