bis(4-methoxyphenyl)methanol

• ChemBase ID: 149697
• Molecular Formular: C15H16O3
• Molecular Mass: 244.28574
• Monoisotopic Mass: 244.10994437
• SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)C(c1ccc(cc1)OC)O
• InChI: InChI=1S/C15H16O3/c1-17-13-7-3-11(4-8-13)15(16)12-5-9-14(18-2)10-6-12/h3-10,15-16H,1-2H3
• InChIKey: ZODAOVNETBTTJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-methoxyphenyl)methanol
• IUPAC Traditional name: bis(4-methoxyphenyl)methanol
• Synonyms: Bis(4-methoxyphenyl)carbinol; 4,4′-Dimethoxybenzhydrol; Bis(4-methoxyphenyl) carbinol; 4,4'-Dimethoxydiphenylmethanol; 4,4'-Dimethoxybenzhydrol; 双(4-甲氧苯基)甲醇; 4,4'-二甲氧基二苯甲醇; 4,4'-二甲氧基二苯基甲醇

Database IDs

• CAS Number: 728-87-0
• EC Number: 211-975-9
• MDL Number: MFCD00008410
• Beilstein Number: 748532
• PubChem SID: 162243859; 24849993
• PubChem CID: 69768

CALCULATED PROPERTIES

• Acid pKa: 13.760896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6747937
• LogD (pH = 7.4): 2.6747935
• Log P: 2.6747937
• Molar Refractivity: 70.0831 cm^3
• Polarizability: 27.406294 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-70 °C(lit.); 69-71°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98+%; 99%
• Linear Formula: (CH3OC6H4)2CHOH

DETAILS

Sigma Aldrich - 162582

Packaging
10 g in poly bottle

REFERENCES

• Reagent for the N-protection of amides, useful in the protection of glutamine and asparagine residues in peptide synthesis. Substitution of the OH group with amide and a variety of other N functionalities occurs readily in AcOH with H₂SO₄ catalysis: Chem. Ber., 103, 2041 (1970); Synthesis, 495 (1996). Deprotection occurs in TFA.