2-(2-hydroxybenzoyl)-5-methoxyphenol

• ChemBase ID: 75421
• Molecular Formular: C14H12O4
• Molecular Mass: 244.24268
• Monoisotopic Mass: 244.07355886
• SMILES: O=C(c1c(cccc1)O)c1ccc(cc1O)OC
• Canonical SMILES: COc1ccc(c(c1)O)C(=O)c1ccccc1O
• InChI: InChI=1S/C14H12O4/c1-18-9-6-7-11(13(16)8-9)14(17)10-4-2-3-5-12(10)15/h2-8,15-16H,1H3
• InChIKey: MEZZCSHVIGVWFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxybenzoyl)-5-methoxyphenol
• IUPAC Traditional name: 2-(2-hydroxybenzoyl)-5-methoxyphenol; dioxybenzone
• Synonyms: (2-Hydroxy-4-methoxyphenyl)(2-hydroxyphenyl)methanone; 2,2'-Dihydroxy-4-methoxybenzophenone; 2,2′-Dihydroxy-4-methoxybenzophenone; benzophenone-8; Dioxybenzone; 2,2′-Dihydroxy-4-methoxybenzophenone; Dioxybenzone; Dioxybenzone; 二羟苯宗; 2,2'-二羟基-4-甲氧基二苯甲酮; 2,2'-二羟基-4-甲氧基二苯甲酮; 二羟苯宗

Database IDs

• CAS Number: 131-53-3
• EC Number: 205-026-8
• MDL Number: MFCD00002218
• PubChem SID: 24859402; 162040339
• PubChem CID: 8569
• Chemspider ID: 8251
• KEGG ID: D03853
• Wikipedia Title: Dioxybenzone

CALCULATED PROPERTIES

• Acid pKa: 7.7806983
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9655418
• LogD (pH = 7.4): 3.806313
• Log P: 3.967797
• Molar Refractivity: 67.0585 cm^3
• Polarizability: 25.707424 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 °C; 72-74 °C; 73-75 °C(lit.)
• Boiling Point: 170–175 °C; 170-175 °C/1 mmHg(lit.)
• Density: 1.38 g/cm^3

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DJ1049500
• 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

Product Information

• Purity: ≥98.0% (HPLC); 95+%; 98%
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3OC6H3(OH)COC6H4OH

DETAILS

MP Biomedicals - 02157744

Crystalline

Sigma Aldrich - 323578

Packaging
25, 100 g in poly bottle