4-(2,4-dimethoxybenzoyl)phenol

• ChemBase ID: 75420
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: O(c1ccc(c(c1)OC)C(=O)c1ccc(cc1)O)C
• Canonical SMILES: COc1cc(OC)ccc1C(=O)c1ccc(cc1)O
• InChI: InChI=1S/C15H14O4/c1-18-12-7-8-13(14(9-12)19-2)15(17)10-3-5-11(16)6-4-10/h3-9,16H,1-2H3
• InChIKey: QEHRETCJMLQPCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dimethoxybenzoyl)phenol
• IUPAC Traditional name: 4-(2,4-dimethoxybenzoyl)phenol
• Synonyms: 4′-Hydroxy-2,4-dimethoxybenzophenone; (2,4-Dimethoxyphenyl)-(4-hydroxyphenyl)methanone; 2,4-Dimethoxy-4′-hydroxybenzophenone; 2,4-Dimethoxy-4'-hydroxybenzophenone; (2,4-Dimethoxyphenyl)(4-hydroxyphenyl)methanone; (2,4-二甲氧基苯基)-(4-羟苯基)甲酮; 4′-羟基-2,4-二甲氧基二苯甲酮; 2,4-二甲氧基-4-羟基二苯甲酮

Database IDs

• CAS Number: 41351-30-8
• MDL Number: MFCD00137850
• Beilstein Number: 2508320
• PubChem SID: 162040338; 24864131; 24878584
• PubChem CID: 688628

CALCULATED PROPERTIES

• Acid pKa: 7.8138986
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8116019
• LogD (pH = 7.4): 2.6731641
• Log P: 2.813691
• Molar Refractivity: 71.5408 cm^3
• Polarizability: 27.615677 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138-142 °C; 138-142 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (TLC); 95+%; 97%
• Grade: puriss.
• Linear Formula: (CH3O)2C6H3COC6H4OH
• Classification: Rare Derivatives of Natural Compounds

DETAILS

Sigma Aldrich - 542113

Packaging
5 g in glass bottle

Sigma Aldrich - 38759

Other Notes
Linker used for solid-phase peptide synthesis with FMOC strategy1