structure of (S)-(-)-3-Chloro-1-phenyl-1-propanol

(S)-(-)-3-Chloro-1-phenyl-1-propanol

CAS No.: 100306-34-1
M. Wt: 170.636
M. Fa: C9H11ClO
InChI Key: JZFUHAGLMZWKTF-VIFPVBQESA-N
Appearance: White Solid

Names and Identifiers of (S)-(-)-3-Chloro-1-phenyl-1-propanol

CAS Number

100306-34-1

EC Number

626-422-0

MDL Number

MFCD00013309

IUPAC Name

(1S)-3-chloro-1-phenylpropan-1-ol

InChI

InChI=1S/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2/t9-/m0/s1

InChIKey

JZFUHAGLMZWKTF-VIFPVBQESA-N

Canonical SMILES

C1=CC=C(C=C1)C(CCCl)O

Isomeric SMILES

C1=CC=C(C=C1)[C@H](CCCl)O

UNSPSC Code

12352100

Physical and chemical properties of (S)-(-)-3-Chloro-1-phenyl-1-propanol

Acidity coefficient

13.92±0.20(Predicted)

Boiling Point

296.4±20.0 °C at 760 mmHg

Density

1.149

Exact Mass

170.049850

Flash Point

132.0±17.2 °C

Index of Refraction

1.544

LogP

2.19

Melting Point

58-60 °C(lit.)

Molecular Formula

C9H11ClO

Molecular Weight

170.636

optical activity

[α]19/D 25°, c = 1 in chloroform

PSA

20.23000

Solubility

Chloroform (Sparingly), Methanol (Slightly)

Storage condition

-20°C Freezer, Under Inert Atmosphere

Vapour Pressure

0.0±0.7 mmHg at 25°C

Safety Information of (S)-(-)-3-Chloro-1-phenyl-1-propanol

Pictograms

Signal Word

 Warning

Safety Data Sheet
Supports customized editing of SDS information and downloading in PDF documents.

Interaction Studies of (S)-(-)-3-Chloro-1-phenyl-1-propanol

Research has indicated that (S)-(-)-3-Chloro-1-phenyl-1-propanol interacts effectively with certain enzymes involved in drug metabolism. Studies involving microbial reductases demonstrate that this compound can be efficiently converted into other biologically active forms, highlighting its importance in biotransformation processes . The specific interactions depend on the enzyme's active site configuration and the compound's stereochemistry.

Biological Activity of (S)-(-)-3-Chloro-1-phenyl-1-propanol

(S)-(-)-3-Chloro-1-phenyl-1-propanol exhibits notable biological activity, particularly in medicinal chemistry. It serves as a chiral intermediate in the synthesis of antidepressant drugs, where its stereochemistry plays a critical role in the pharmacological properties of the final products . The compound's interaction with biological systems is influenced by its chirality, affecting enzyme binding and metabolic pathways.

Physical sample testing spectrum (NMR) of (S)-(-)-3-Chloro-1-phenyl-1-propanol

Physical sample testing spectrum (NMR) of (S)-(-)-3-Chloro-1-phenyl-1-propanol

Retrosynthesis analysis of (S)-(-)-3-Chloro-1-phenyl-1-propanol

  • Route#1

    Cas:18776-12-0
    Cas:100306-34-1

  • Route#2

    Cas:936-59-4
    Cas:100306-34-1

  • Route#3

    Cas:141987-54-4
    Cas:100306-34-1