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

• ChemBase ID: 109937
• Molecular Formular: C16H16O3
• Molecular Mass: 256.29644
• Monoisotopic Mass: 256.10994437
• SMILES: COc1ccc(CC(=O)c2ccc(OC)cc2)cc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C16H16O3/c1-18-14-7-3-12(4-8-14)11-16(17)13-5-9-15(19-2)10-6-13/h3-10H,11H2,1-2H3
• InChIKey: SICBLYCPRWNHHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(4-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1,2-bis(4-methoxyphenyl)ethanone
• Synonyms: 1,2-bis(4-methoxyphenyl)ethanone; 4′-Methoxy-2-(4-methoxyphenyl)acetophenone; Desoxyanisoin; Desoxyanisoin; 4-Methoxybenzyl 4-methoxyphenyl ketone; Deoxyanisoin; DESOXYANISOIN; 4-甲氧基苄基-4-甲基苯基酮; 脱氧茴香偶姻; 脱氧对茴香偶姻

Database IDs

• CAS Number: 120-44-5
• EC Number: 204-396-8
• MDL Number: MFCD00008406
• Beilstein Number: 1536594
• PubChem SID: 162095691; 24893946
• PubChem CID: 67120

CALCULATED PROPERTIES

• Acid pKa: 16.770815
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0498905
• LogD (pH = 7.4): 3.0498905
• Log P: 3.0498905
• Molar Refractivity: 74.1091 cm^3
• Polarizability: 28.69005 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 109-113°C; 110-112 °C(lit.)

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%
• Linear Formula: CH3OC6H4CH2COC6H4OCH3

DETAILS

MP Biomedicals - 05213080

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D5608

Packaging
100 g in poly bottle