AG000GUP

115777-72-5 | 2,3-Thiophenedicarboxylic acid, 2-methyl ester

AG000GUP

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CAS Number	115777-72-5
Catalog Number	AG000GUP(AGN-PC-0NYU3B)
Chemical Name	2,3-Thiophenedicarboxylic acid, 2-methyl ester
IUPAC Name	2-methoxycarbonylthiophene-3-carboxylic acid
InChI	InChI=1S/C7H6O4S/c1-11-7(10)5-4(6(8)9)2-3-12-5/h2-3H,1H3,(H,8,9)
InChI Key	XLKOQFSMGITOGW-UHFFFAOYSA-N
MDL Number	MFCD20640613
Molecular Formula	C7H6O4S
Molecular Weight	186.1851
SMILES	COC(C1=C(C(O)=O)C=CS1)=O
Synonyms	2-(Methoxycarbonyl)thiophene-3-carboxylic acid, 115777-72-5, SCHEMBL1973549, DTXSID90552063, MFCD20640613, ZINC34183803, AKOS022172337, DS-2995, AJ-87348, AK137276, 2-methoxycarbonylthiophene-3-carboxylic acid, ST24039674,

Complexity	204
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	185.999g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	5
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	186.181g/mol
Monoisotopic Mass	185.999g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	91.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.3

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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