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

3D Mol Similar

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

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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: C_₉H_₁₁NO
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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