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827574-77-6 | Benzene, 1-[(4-methoxyphenyl)ethynyl]-3-methyl-
CAS No: 827574-77-6 Catalog No: AG004Z1I MDL No:
Product Description
Catalog Number:
AG004Z1I
Chemical Name:
Benzene, 1-[(4-methoxyphenyl)ethynyl]-3-methyl-
CAS Number:
827574-77-6
Molecular Formula:
C16H14O
Molecular Weight:
222.2818
IUPAC Name:
1-methoxy-4-[2-(3-methylphenyl)ethynyl]benzene
InChI:
InChI=1S/C16H14O/c1-13-4-3-5-15(12-13)7-6-14-8-10-16(17-2)11-9-14/h3-5,8-12H,1-2H3
InChI Key:
QMLXATQAEVBXTM-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C#Cc1cccc(c1)C
Properties
Complexity:
287
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
222.104g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
222.287g/mol
Monoisotopic Mass:
222.104g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
9.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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