AG003H40

759-21-7 | 2-Cyano-3-methyl-2-butenoic Acid

AG003H40

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CAS Number	759-21-7
Catalog Number	AG003H40(AGN-PC-0JNY38)
Chemical Name	2-Cyano-3-methyl-2-butenoic Acid
IUPAC Name	2-cyano-3-methylbut-2-enoic acid
InChI	InChI=1S/C6H7NO2/c1-4(2)5(3-7)6(8)9/h1-2H3,(H,8,9)
InChI Key	IMCBZLGYAYZSAM-UHFFFAOYSA-N
MDL Number	MFCD00192788
Molecular Formula	C6H7NO2
Molecular Weight	125.1253
NSC Number	98287
SMILES	C(=C(C)C)(C(=O)O)C#N
Synonyms	2-Cyano-3-methyl-2-butenoic Acid, 759-21-7, 2-cyano-3-methylbut-2-enoic acid, 2-Butenoic acid, 2-cyano-3-methyl-, isopropylidene cyanoacetic acid, NSC98287, AC1Q1NU4, AC1Q4PW0, NCIOpen2_001761, AC1L6A49, SCHEMBL1437550, CTK2I1041, KS-00000CXZ, DTXSID40294805, 2-Cyano-3-methyl-2-butenoicAcid, ZINC4558302, 2-cyano-3-methyl-but-2-enoic acid, 2-Butenoicacid, 2-cyano-3-methyl-, 5529AJ, FCH964548, MFCD00192788, NSC-98287, AKOS006379377, MCULE-7102466999, TRA0062835, CS-11708, SY028623, FT-0721020, MFCD00192788 (95%), C6H7NO2, AR-1E0833, CID263634, 76738-62-0,

Complexity	202
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	125.048g/mol
Formal Charge	0
Heavy Atom Count	9
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	125.127g/mol
Monoisotopic Mass	125.048g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	61.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.2

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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