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139959-43-6 | Phenol, 2-(1,1-dimethylethyl)-4-ethynyl-
CAS No: 139959-43-6 Catalog No: AG001BVI MDL No:
Product Description
Catalog Number:
AG001BVI
Chemical Name:
Phenol, 2-(1,1-dimethylethyl)-4-ethynyl-
CAS Number:
139959-43-6
Molecular Formula:
C12H14O
Molecular Weight:
174.2390
IUPAC Name:
2-tert-butyl-4-ethynylphenol
InChI:
InChI=1S/C12H14O/c1-5-9-6-7-11(13)10(8-9)12(2,3)4/h1,6-8,13H,2-4H3
InChI Key:
VMFQZSXTOLOULJ-UHFFFAOYSA-N
SMILES:
C#Cc1ccc(c(c1)C(C)(C)C)O
Properties
Complexity:
215
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
174.104g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
174.243g/mol
Monoisotopic Mass:
174.104g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
20.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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