3,7-dihydroxy-2-phenyl-4H-chromen-4-one hydrate

• ChemBase ID: 73357
• Molecular Formular: C15H12O5
• Molecular Mass: 272.25278
• Monoisotopic Mass: 272.06847348
• SMILES: o1c2c(ccc(c2)O)c(=O)c(c1c1ccccc1)O.O
• Canonical SMILES: Oc1ccc2c(c1)oc(c(c2=O)O)c1ccccc1.O
• InChI: InChI=1S/C15H10O4.H2O/c16-10-6-7-11-12(8-10)19-15(14(18)13(11)17)9-4-2-1-3-5-9;/h1-8,16,18H;1H2
• InChIKey: NGCSXFJWJWEQFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,7-dihydroxy-2-phenyl-4H-chromen-4-one hydrate
• IUPAC Traditional name: 3,7-dihydroxy-2-phenylchromen-4-one hydrate
• Synonyms: 3,7-Dihydroxyflavone monohydrate; 3,7-Dihydroxyflavone hydrate; 3,7-二羟基黄酮 水合物

Database IDs

• MDL Number: MFCD00209577
• PubChem SID: 24866280; 162038277
• PubChem CID: 5702881

CALCULATED PROPERTIES

• Acid pKa: 6.3211565
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3563986
• LogD (pH = 7.4): 1.3359283
• Log P: 2.4169955
• Molar Refractivity: 70.9195 cm^3
• Polarizability: 26.487587 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258-260 °C(lit.); 258-260°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H10O4 · xH2O

DETAILS

Sigma Aldrich - 419826

Packaging
1 g in glass bottle