structure of (1R)-3-chloro-1-phenylpropan-1-ol

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

CAS No.: 100306-33-0
M. Wt: 170.636
M. Fa: C9H11ClO
InChI Key: JZFUHAGLMZWKTF-SECBINFHSA-N
Appearance: Off white solid

Names and Identifiers of (1R)-3-chloro-1-phenylpropan-1-ol

CAS Number

100306-33-0

EC Number

627-168-3

MDL Number

MFCD00075128

IUPAC Name

(1R)-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-/m1/s1

InChIKey

JZFUHAGLMZWKTF-SECBINFHSA-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 (1R)-3-chloro-1-phenylpropan-1-ol

Acidity coefficient

13.92±0.20(Predicted)

Boiling Point

296.4±20.0 °C at 760 mmHg

BRN

5250766

Density

1.1±0.1 g/cm3

Exact Mass

170.049850

Flash Point

132.0±17.2 °C

Index of Refraction

1.544

LogP

2.19

Melting Point

58-60ºC

Molecular Formula

C9H11ClO

Molecular Weight

170.636

optical activity

[α]24/D +26°, c = 1 in chloroform

PSA

20.23000

Solubility

Chloroform (Slightly), Methanol (Slightly)

Specific rotation

26 º (c=1, chloroform)

Storage condition

2~8°C

Vapour Pressure

0.0±0.7 mmHg at 25°C

Safety Information of (1R)-3-chloro-1-phenylpropan-1-ol

Pictograms

Signal Word

Warning

Safety Data Sheet

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

Applications of (1R)-3-chloro-1-phenylpropan-1-ol

(R)-(+)-3-Chloro-1-phenyl-1-propanol finds applications primarily in:

  • Pharmaceutical Industry: As an intermediate in the synthesis of antidepressants and other therapeutic agents.
  • Chemical Research: Utilized in various synthetic pathways to develop new compounds with potential biological activities.
  • Analytical Chemistry: Employed as a standard reference material for analytical purposes due to its well-defined chemical properties.

Interaction Studies of (1R)-3-chloro-1-phenylpropan-1-ol

Interaction studies involving (R)-(+)-3-Chloro-1-phenyl-1-propanol focus on its reactivity with biological molecules. Research indicates that it may interact with neurotransmitter systems due to its role as a precursor in the synthesis of psychoactive drugs. Additionally, studies on its toxicity reveal that it poses risks such as skin irritation and potential eye damage, necessitating further investigation into its safety profile when used in pharmaceutical formulations.

Biological Activity of (1R)-3-chloro-1-phenylpropan-1-ol

(R)-(+)-3-Chloro-1-phenyl-1-propanol exhibits notable biological activities, particularly in the field of medicinal chemistry. It has been identified as a building block for synthesizing various pharmaceuticals, including antidepressants like (R)- and (S)-tomoxetine, which are used to treat attention deficit hyperactivity disorder and depression. Additionally, it has been reported to possess skin and eye irritation properties, indicating that safety precautions are necessary when handling this compound.

Physical sample testing spectrum (NMR) of (1R)-3-chloro-1-phenylpropan-1-ol

Physical sample testing spectrum (NMR) of (1R)-3-chloro-1-phenylpropan-1-ol

Retrosynthesis analysis of (1R)-3-chloro-1-phenylpropan-1-ol

  • Route#1

    Cas:18776-12-0
    Cas:100306-33-0
  • Route#2

    Cas:936-59-4
    Cas:100306-33-0
  • Route#3

    Cas:141987-54-4
    Cas:100306-33-0