1-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenylethan-1-one

• ChemBase ID: 139641
• Molecular Formular: C16H16O4
• Molecular Mass: 272.29584
• Monoisotopic Mass: 272.10485899
• SMILES: COc1cc(c(c(c1)OC)C(=O)Cc1ccccc1)O
• Canonical SMILES: COc1cc(O)c(c(c1)OC)C(=O)Cc1ccccc1
• InChI: InChI=1S/C16H16O4/c1-19-12-9-14(18)16(15(10-12)20-2)13(17)8-11-6-4-3-5-7-11/h3-7,9-10,18H,8H2,1-2H3
• InChIKey: NIWDJRBUBVCKAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenylethan-1-one
• IUPAC Traditional name: 1-(2-hydroxy-4,6-dimethoxyphenyl)-2-phenylethanone
• Synonyms: 4′,6′-Dimethoxy-2-2′-hydroxy-2-phenylacetophenone; 4′,6′-二甲氧基-2-2′-羟基-2-苯基乙酰苯

Database IDs

• CAS Number: 39604-66-5
• MDL Number: MFCD00218596
• PubChem SID: 162233889; 24882311
• PubChem CID: 689040

CALCULATED PROPERTIES

• Acid pKa: 10.099202
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3963144
• LogD (pH = 7.4): 3.395465
• Log P: 3.3963253
• Molar Refractivity: 76.09 cm^3
• Polarizability: 29.298344 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-118 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 41-50/53
• Safety Statements: 28-36/39-60-61
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H318-H400
• GHS Precautionary statements: P273-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C16H16O4

DETAILS

Sigma Aldrich - 630624

Packaging
1, 5 g in glass bottle