4-[2-(cyclopropylmethoxy)ethyl]phenol

• ChemBase ID: 165252
• Molecular Formular: C12H16O2
• Molecular Mass: 192.25424
• Monoisotopic Mass: 192.11502975
• SMILES: c1cc(ccc1CCOCC1CC1)O
• Canonical SMILES: Oc1ccc(cc1)CCOCC1CC1
• InChI: InChI=1S/C12H16O2/c13-12-5-3-10(4-6-12)7-8-14-9-11-1-2-11/h3-6,11,13H,1-2,7-9H2
• InChIKey: WNEQFDSWDCYKOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(cyclopropylmethoxy)ethyl]phenol
• IUPAC Traditional name: 4-[2-(cyclopropylmethoxy)ethyl]phenol
• Synonyms: Betaxolol Imp. D (EP); 4-[2-(Cyclopropylmethoxy)ethyl]phenol

Database IDs

• CAS Number: 63659-16-5
• PubChem SID: 162259385
• PubChem CID: 11052481

CALCULATED PROPERTIES

• Acid pKa: 10.202808
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6146872
• LogD (pH = 7.4): 2.6140163
• Log P: 2.6146958
• Molar Refractivity: 56.303 cm^3
• Polarizability: 21.864786 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - C988665

An intermediate for the synthesis of Betaxolol.