3-chloro-1-phenylpropan-1-ol

• ChemBase ID: 164421
• Molecular Formular: C9H11ClO
• Molecular Mass: 170.63604
• Monoisotopic Mass: 170.04984265
• SMILES: OC(CCCl)c1ccccc1
• Canonical SMILES: ClCCC(c1ccccc1)O
• InChI: InChI=1S/C9H11ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9,11H,6-7H2
• InChIKey: JZFUHAGLMZWKTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-phenylpropan-1-ol
• IUPAC Traditional name: 3-chloro-1-phenylpropan-1-ol
• Synonyms: α-(2-Chloroethyl)benzenemethanol; (-)-3-Chloro-1-phenyl-1-propanol; α-(2-Chloroethyl)benzyl Alcohol; rac 3-Chloro-1-phenylpropanol

Database IDs

• CAS Number: 18776-12-0
• PubChem SID: 162258556
• PubChem CID: 572064

CALCULATED PROPERTIES

• Acid pKa: 14.444721
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9901127
• LogD (pH = 7.4): 1.9901127
• Log P: 1.9901127
• Molar Refractivity: 46.7528 cm^3
• Polarizability: 18.280256 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethano; Methanol

DETAILS

Toronto Research Chemicals - C379650

An intermediate of racemic Atomoxetine.

REFERENCES

• Hage, A., et al.: Biotechnol. Bioeng., 73, 69 (2001)
• La Regina, G., et al.: J. Med., Chem., 51, 3841 (2001)