(4-methoxyphenyl)(13C)methanol

• ChemBase ID: 172886
• Molecular Formular: C8H10O2
• Molecular Mass: 139.15645484
• Monoisotopic Mass: 139.0714344
• SMILES: c1cc(ccc1[13CH2]O)OC
• Canonical SMILES: O[13CH2]c1ccc(cc1)OC
• InChI: InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3/i6+1
• InChIKey: MSHFRERJPWKJFX-PTQBSOBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxyphenyl)(^1^3C)methanol
• IUPAC Traditional name: (4-methoxyphenyl)(^1^3C)methanol
• Synonyms: 4-Methoxy-benzenemethanol-13C; 4-Methoxy-[7-13C]benzyl Alcohol

Database IDs

• CAS Number: 76104-36-4
• PubChem SID: 164228796
• PubChem CID: 45039716

CALCULATED PROPERTIES

• Acid pKa: 15.022862
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0482248
• LogD (pH = 7.4): 1.0482248
• Log P: 1.0482248
• Molar Refractivity: 39.3371 cm^3
• Polarizability: 15.297958 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

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