1-(2,3-dihydroxy-4-methoxyphenyl)ethan-1-one hydrate

• ChemBase ID: 143353
• Molecular Formular: C9H12O5
• Molecular Mass: 200.18858
• Monoisotopic Mass: 200.06847348
• SMILES: CC(=O)c1ccc(c(c1O)O)OC.O
• Canonical SMILES: COc1ccc(c(c1O)O)C(=O)C.O
• InChI: InChI=1S/C9H10O4.H2O/c1-5(10)6-3-4-7(13-2)9(12)8(6)11;/h3-4,11-12H,1-2H3;1H2
• InChIKey: LLNNBEWBUXDRMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydroxy-4-methoxyphenyl)ethan-1-one hydrate
• IUPAC Traditional name: 1-(2,3-dihydroxy-4-methoxyphenyl)ethanone hydrate
• Synonyms: 2′,3′-Dihydroxy-4′-methoxyacetophenone hydrate

Database IDs

• MDL Number: MFCD00180772
• PubChem SID: 162237573
• PubChem CID: 24820401

CALCULATED PROPERTIES

• Acid pKa: 9.634511
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4160599
• LogD (pH = 7.4): 1.4135877
• Log P: 1.4160914
• Molar Refractivity: 46.8858 cm^3
• Polarizability: 17.84366 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-130 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H10O4 · xH2O

DETAILS

Sigma Aldrich - 711225

Packaging
25 g in glass bottle