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Benzenemethanol, 3,5-dichloro-α-methyl-, (αS)- structure
Benzenemethanol, 3,5-dichloro-α-methyl-, (αS)- structure

Benzenemethanol, 3,5-dichloro-α-methyl-, (αS)-

Iupac Name:3-(cyclopropylmethoxy)-N-(3,5-dichloropyridin-4-yl)-4-hydroxybenzamide
CAS No.: 475271-62-6
Molecular Weight:353.19996
Modify Date.: 2022-03-31 15:31
1. Names and Identifiers
1.1 Name
Benzenemethanol, 3,5-dichloro-α-methyl-, (αS)-
1.2 Synonyms

(1S)-1-(3,5-dichlorophenyl)ethan-1-ol (S)-1-(3,5-Dichlorophenyl)ethan-1-ol

1.3 CAS No.
475271-62-6
1.4 CID
66778561
1.5 Molecular Formula
C9H11NO (isomer)
1.6 Inchi
InChI=1S/C16H14Cl2N2O3/c17-11-6-19-7-12(18)15(11)20-16(22)10-3-4-13(21)14(5-10)23-8-9-1-2-9/h3-7,9,21H,1-2,8H2,(H,19,20,22)
1.7 InChkey
IJTMJUHUWQHBEA-UHFFFAOYSA-N
1.8 Canonical Smiles
C1CC1COC2=C(C=CC(=C2)C(=O)NC3=C(C=NC=C3Cl)Cl)O
1.9 Isomers Smiles
C1CC1COC2=C(C=CC(=C2)C(=O)NC3=C(C=NC=C3Cl)Cl)O
2. Properties
3.1 Density
1.359±0.06 g/cm3(Predicted)
3.1 Boiling point
499.2±45.0 °C(Predicted)
3.1 Refractive index
1.675
3.1 Precise Quality
352.038147
3.1 PSA
74.68000
3.1 logP
4.06
3. Computational chemical data
  • Molecular Weight: 353.19996g/mol
  • Molecular Formula: C9H11NO
  • Compound Is Canonicalized: True
  • XLogP3-AA: 3.3
  • Exact Mass: 352.0381477
  • Monoisotopic Mass: 352.0381477
  • Complexity: 412
  • Rotatable Bond Count: 5
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 71.4
  • Heavy Atom Count: 23
  • 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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