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87712-69-4 | Benzene, (1-methyl-2-butynyl)-
CAS No: 87712-69-4 Catalog No: AG004JCQ MDL No:
Product Description
Catalog Number:
AG004JCQ
Chemical Name:
Benzene, (1-methyl-2-butynyl)-
CAS Number:
87712-69-4
Molecular Formula:
C11H12
Molecular Weight:
144.2130
IUPAC Name:
pent-3-yn-2-ylbenzene
InChI:
InChI=1S/C11H12/c1-3-7-10(2)11-8-5-4-6-9-11/h4-6,8-10H,1-2H3
InChI Key:
IQXKRMIPUKYQNF-UHFFFAOYSA-N
SMILES:
CC(c1ccccc1)C#CC
Properties
Complexity:
161
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
144.094g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
144.217g/mol
Monoisotopic Mass:
144.094g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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