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197806-78-3 | Benzene, 1-bromo-2-(3,3-dimethyl-1-butyn-1-yl)-
CAS No: 197806-78-3 Catalog No: AG002B2B MDL No:
Product Description
Catalog Number:
AG002B2B
Chemical Name:
Benzene, 1-bromo-2-(3,3-dimethyl-1-butyn-1-yl)-
CAS Number:
197806-78-3
Molecular Formula:
C12H13Br
Molecular Weight:
237.1356
IUPAC Name:
1-bromo-2-(3,3-dimethylbut-1-ynyl)benzene
InChI:
InChI=1S/C12H13Br/c1-12(2,3)9-8-10-6-4-5-7-11(10)13/h4-7H,1-3H3
InChI Key:
QIFKKWVQTQQGGG-UHFFFAOYSA-N
SMILES:
Brc1ccccc1C#CC(C)(C)C
Properties
Complexity:
223
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.02g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
237.14g/mol
Monoisotopic Mass:
236.02g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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