2-methoxy(1,2,3,4,5,6-13C6)phenol

• ChemBase ID: 173092
• Molecular Formular: C7H8O2
• Molecular Mass: 130.09314903
• Monoisotopic Mass: 130.07255852
• SMILES: [13cH]1[13cH][13cH][13c]([13c]([13cH]1)OC)O
• Canonical SMILES: CO[13c]1[13cH][13cH][13cH][13cH][13c]1O
• InChI: InChI=1S/C7H8O2/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3/i2+1,3+1,4+1,5+1,6+1,7+1
• InChIKey: LHGVFZTZFXWLCP-WBJZHHNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy(1,2,3,4,5,6-^1^3C₆)phenol
• IUPAC Traditional name: 2-methoxy(1,2,3,4,5,6-^1^3C₆)phenol
• Synonyms: o-Methoxy-phenol-13C6; 1-Hydroxy-2-methoxybenzene-13C6; 2-Hydroxyanisole-13C6; Anastil-13C6; Guaiacol-13C6; Guaiastil-13C6; Methylcatechol-13C6; o-Hydroxyanisole-13C6; O-Methoxyphenol-13C6; NSC 3815-13C6; 2-Methoxyphenol-13C6

Database IDs

• PubChem SID: 164229002
• PubChem CID: 71750131

CALCULATED PROPERTIES

• Acid pKa: 9.977541
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5119948
• LogD (pH = 7.4): 1.5108694
• Log P: 1.5120093
• Molar Refractivity: 34.5021 cm^3
• Polarizability: 13.449344 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Brown Oil