1-chloro-3-(naphthalen-1-yloxy)propan-2-ol

• ChemBase ID: 112447
• Molecular Formular: C13H13ClO2
• Molecular Mass: 236.69412
• Monoisotopic Mass: 236.06040734
• SMILES: OC(CCl)COc1cccc2c1cccc2
• Canonical SMILES: ClCC(COc1cccc2c1cccc2)O
• InChI: InChI=1S/C13H13ClO2/c14-8-11(15)9-16-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,11,15H,8-9H2
• InChIKey: ZVVJOJMCXYDDEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-3-(naphthalen-1-yloxy)propan-2-ol
• IUPAC Traditional name: 1-chloro-3-(naphthalen-1-yloxy)propan-2-ol
• Synonyms: 1-(α-NAPHTHOXY)-3-CHLORO-2-PROPANOL

Database IDs

• CAS Number: 20133-93-1
• PubChem SID: 162097463
• PubChem CID: 89276

CALCULATED PROPERTIES

• Acid pKa: 13.5803175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8392062
• LogD (pH = 7.4): 2.839206
• Log P: 2.8392062
• Molar Refractivity: 64.2772 cm^3
• Polarizability: 26.470547 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224000

MP Biomedicals Rare Chemical collection