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13808-65-6 | 1H-Pyrazole, 4-bromo-3-phenyl-
CAS No: 13808-65-6 Catalog No: AG0017YU MDL No:MFCD09027561
Product Description
Catalog Number:
AG0017YU
Chemical Name:
1H-Pyrazole, 4-bromo-3-phenyl-
CAS Number:
13808-65-6
Molecular Formula:
C9H7BrN2
Molecular Weight:
223.0693
MDL Number:
MFCD09027561
IUPAC Name:
4-bromo-5-phenyl-1H-pyrazole
InChI:
InChI=1S/C9H7BrN2/c10-8-6-11-12-9(8)7-4-2-1-3-5-7/h1-6H,(H,11,12)
InChI Key:
ZJFUSLGMGSYTRY-UHFFFAOYSA-N
SMILES:
Brc1c[nH]nc1c1ccccc1
Properties
Complexity:
146
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
221.979g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
223.073g/mol
Monoisotopic Mass:
221.979g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
28.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.6
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