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1-(4-Methoxyphenyl)cyclobutanecarbonitrile structure
1-(4-Methoxyphenyl)cyclobutanecarbonitrile structure

1-(4-Methoxyphenyl)cyclobutanecarbonitrile

Iupac Name:1-[2,3-dimethyl-3-(4-methylphenyl)butan-2-yl]-4-methylbenzene
CAS No.:734-17-8
Molecular Weight:266.4
Modify Date.:2020-10-15
1. Names and Identifiers
1.1 Name
1-(4-Methoxyphenyl)cyclobutanecarbonitrile
1.2 Synonyms

1-(4-Methoxyphenyl)cyclobutane-1-carbonitrile 1-(4-methoxyphenyl)cyclobutanecarbonitrile 1-Cyano-1-(4-methoxyphenyl)cyclobutane Cyclobutanecarbonitrile, 1-(4-methoxyphenyl)- Cyclobutanecarbonitrile, 1-(p-methoxyphenyl)-

1.3 CAS No.
734-17-8
1.4 CID
583758
1.5 Molecular Formula
C9H10O2 (isomer)
1.6 Inchi
InChI=1S/C20H26/c1-15-7-11-17(12-8-15)19(3,4)20(5,6)18-13-9-16(2)10-14-18/h7-14H,1-6H3
1.7 InChkey
DTVHTGANUBTKPO-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=CC=C(C=C1)C(C)(C)C(C)(C)C2=CC=C(C=C2)C
1.9 Isomers Smiles
CC1=CC=C(C=C1)C(C)(C)C(C)(C)C2=CC=C(C=C2)C
2. Computational chemical data
  • Molecular Weight:266.4g/mol
  • Molecular Formula:C9H10O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:6.6
  • Exact Mass:266.203450829
  • Monoisotopic Mass:266.203450829
  • Complexity:264
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:0
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1