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4-[2,4-Bis(trifluoromethyl)phenoxy]-3-methoxybenzaldehyde structure
4-[2,4-Bis(trifluoromethyl)phenoxy]-3-methoxybenzaldehyde structure

4-[2,4-Bis(trifluoromethyl)phenoxy]-3-methoxybenzaldehyde

Iupac Name:3-(14-chloro-2,4,7,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),3,5,10,13,15-hexaen-5-yl)-5-cyclopropyl-1,2,4-oxadiazole
CAS No.: 134516-99-7
Molecular Weight:352.784
Modify Date.: 2022-05-24 03:58
1. Names and Identifiers
1.1 Name
4-[2,4-Bis(trifluoromethyl)phenoxy]-3-methoxybenzaldehyde
1.2 CAS No.
134516-99-7
1.3 CID
9928470
1.4 Molecular Formula
C10H13NO3 (isomer)
1.5 Inchi
InChI=1S/C17H13ClN6O/c18-10-3-4-12-11(7-10)15-19-5-6-23(15)17-13(20-8-24(12)17)14-21-16(25-22-14)9-1-2-9/h3-4,7-9H,1-2,5-6H2
1.6 InChkey
CLPSAAPUJUVQPP-UHFFFAOYSA-N
1.7 Canonical Smiles
C1CC1C2=NC(=NO2)C3=C4N5CCN=C5C6=C(N4C=N3)C=CC(=C6)Cl
1.8 Isomers Smiles
C1CC1C2=NC(=NO2)C3=C4N5CCN=C5C6=C(N4C=N3)C=CC(=C6)Cl
2. Properties
3.1 Density
1.7±0.1 g/cm3 (Predicted)
3.1 Boiling point
442.4±41.0 °C at 760 mmHg (Predicted)
3.1 Precise Quality
352.08400
3.1 PSA
73.51000
3.1 logP
2.21970
3. Computational chemical data
  • Molecular Weight: 352.784g/mol
  • Molecular Formula: C10H13NO3
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1.9
  • Exact Mass: 352.0839368
  • Monoisotopic Mass: 352.0839368
  • Complexity: 586
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 5
  • Topological Polar Surface Area: 72.3
  • Heavy Atom Count: 25
  • 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
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