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116354-02-0 | Benzoic acid, 4-chloro-, 4,5-dimethyl-1H-1,2,3-triazol-1-yl ester
CAS No: 116354-02-0 Catalog No: AG000C99 MDL No:
Product Description
Catalog Number:
AG000C99
Chemical Name:
Benzoic acid, 4-chloro-, 4,5-dimethyl-1H-1,2,3-triazol-1-yl ester
CAS Number:
116354-02-0
Molecular Formula:
C11H10ClN3O2
Molecular Weight:
251.6690
IUPAC Name:
(4,5-dimethyltriazol-1-yl) 4-chlorobenzoate
InChI:
InChI=1S/C11H10ClN3O2/c1-7-8(2)15(14-13-7)17-11(16)9-3-5-10(12)6-4-9/h3-6H,1-2H3
InChI Key:
IPLLEVHNTOFAHZ-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)C(=O)On1nnc(c1C)C
Properties
Complexity:
282
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
251.046g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
251.67g/mol
Monoisotopic Mass:
251.046g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
57A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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