2-hydroxy-1,2-bis(4-methoxyphenyl)ethan-1-one

• ChemBase ID: 109806
• Molecular Formular: C16H16O4
• Molecular Mass: 272.29584
• Monoisotopic Mass: 272.10485899
• SMILES: COc1ccc(cc1)C(O)C(=O)c1ccc(OC)cc1
• Canonical SMILES: COc1ccc(cc1)C(=O)C(c1ccc(cc1)OC)O
• InChI: InChI=1S/C16H16O4/c1-19-13-7-3-11(4-8-13)15(17)16(18)12-5-9-14(20-2)10-6-12/h3-10,15,17H,1-2H3
• InChIKey: LRRQSCPPOIUNGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-1,2-bis(4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 2-hydroxy-1,2-bis(4-methoxyphenyl)ethanone
• Synonyms: p,p'-DIMETHOXYBENZOIN; 4,4'-Dimethoxybenzoin; Anisoin; 2-Hydroxy-4′-methoxy-2-(4-methoxyphenyl)acetophenone; p-Anisoin; 4,4′-Dimethoxybenzoin; 2-Hydroxy-1,2-bis(4-methoxyphenyl)ethanone; 烷异英; 烷异英; 茴香偶姻; 对二甲氧苯偶姻

Database IDs

• CAS Number: 119-52-8
• EC Number: 204-330-8
• MDL Number: MFCD00008411
• Beilstein Number: 3211892; 486157
• PubChem SID: 24891373; 162088946
• PubChem CID: 95415

CALCULATED PROPERTIES

• Acid pKa: 12.643619
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.334732
• LogD (pH = 7.4): 2.3347297
• Log P: 2.334732
• Molar Refractivity: 75.4473 cm^3
• Polarizability: 29.302364 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-111 °C(lit.); 110-114°C

Safety Information

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

Pharmacology Properties

• Gene Information: human ... ACHE(43), BCHE(590), CES1(1066)

Product Information

• Purity: 95%; 97%
• Linear Formula: 4-(CH3O)C6H4CH(OH)COC6H4-4-(OCH3)

DETAILS

MP Biomedicals - 05212639

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A88409

Packaging
25, 100 g in glass bottle