AG006PTX

950858-65-8 | 1-tert-Butyl-1H-pyrazole-4-carboxylic acid

AG006PTX

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CAS Number	950858-65-8
Catalog Number	AG006PTX(AGN-PC-04PHMF)
Chemical Name	1-tert-Butyl-1H-pyrazole-4-carboxylic acid
IUPAC Name	1-tert-butylpyrazole-4-carboxylic acid
InChI	InChI=1S/C8H12N2O2/c1-8(2,3)10-5-6(4-9-10)7(11)12/h4-5H,1-3H3,(H,11,12)
InChI Key	UQRFFZHSJYVBMX-UHFFFAOYSA-N
MDL Number	MFCD09934934
Molecular Formula	C8H12N2O2
Molecular Weight	168.1931
SMILES	CC(C)(C)N1C=C(C=N1)C(O)=O
Synonyms	1-tert-butyl-1H-pyrazole-4-carboxylic acid, 950858-65-8, 1-(tert-Butyl)-1H-pyrazole-4-carboxylic acid, AC1Q1MJU, SCHEMBL1406534, 1H-Pyrazole-4-carboxylic acid, 1-(1,1-dimethylethyl)-, CTK5H7378, DTXSID40640803, UQRFFZHSJYVBMX-UHFFFAOYSA-N, KS-00000OL8, ANW-59645, MFCD09934934, ZINC19442018, AKOS000179136, CS-W021368, MCULE-9779167313, MP-1043, QC-2452, SB12998, 1-t-butyl-1H-pyrazole-4-carboxylic acid, AJ-73579, AK-43769, BS-13647, tert-butyl-1H-pyrazole-4-carboxylic acid, AB0065681, TC-148390, 4CH-000594, AM20120373, ST24027170, Z5394, EN300-42340, 1-TERT-BUTYLPYRAZOLE-4-CARBOXYLIC ACID, AB01006753-01, Z594038370, C8H12N2O2,

Complexity	186
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	168.09g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	168.196g/mol
Monoisotopic Mass	168.09g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	55.1A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number