1-chloro-3-(triphenylmethoxy)propan-2-ol

• ChemBase ID: 164688
• Molecular Formular: C22H21ClO2
• Molecular Mass: 352.85394
• Monoisotopic Mass: 352.12300759
• SMILES: ClCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)O
• Canonical SMILES: ClCC(COC(c1ccccc1)(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C22H21ClO2/c23-16-21(24)17-25-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21,24H,16-17H2
• InChIKey: ISNDAHXJEUZARI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(triphenylmethoxy)propan-2-ol
• IUPAC Traditional name: 1-chloro-3-(triphenylmethoxy)propan-2-ol
• Synonyms: 1-Chloro-3-(triphenylmethoxy)-2-propanol; 1-Chloro-3-O-trityl-2-propanol

Database IDs

• CAS Number: 69161-74-6
• PubChem SID: 162258823
• PubChem CID: 12552258

CALCULATED PROPERTIES

• Acid pKa: 13.595487
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3156595
• LogD (pH = 7.4): 5.315659
• Log P: 5.3156595
• Molar Refractivity: 103.3685 cm^3
• Polarizability: 40.00456 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol

DETAILS

Toronto Research Chemicals - C422280

2-Oleoyl-3-chloropropanediol intermediate.

REFERENCES

• Kim, M., et al.: Bioorg. Med. Chem. Lett., 6, 71 (1996)