7-hydroxy-4H-chromen-4-one

• ChemBase ID: 141477
• Molecular Formular: C9H6O3
• Molecular Mass: 162.14214
• Monoisotopic Mass: 162.03169405
• SMILES: c1cc2c(=O)ccoc2cc1O
• Canonical SMILES: Oc1ccc2c(c1)occc2=O
• InChI: InChI=1S/C9H6O3/c10-6-1-2-7-8(11)3-4-12-9(7)5-6/h1-5,10H
• InChIKey: WVJCRTSTRGRJJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-hydroxy-4H-chromen-4-one
• IUPAC Traditional name: 7-hydroxychromen-4-one
• Synonyms: 7-Hydroxybenzopyran-4-one; 7-Hydroxy-4H-1-benzopyran-4-one; 7-Hydroxy-4-chromone; 7-羟基-4H-1-苯并吡喃-4-酮; 7-羟基苯并吡喃-4-酮; 7-羟基-4-色酮

Database IDs

• CAS Number: 59887-89-7
• EC Number: 261-973-7
• MDL Number: MFCD00209371
• PubChem SID: 162235711
• PubChem CID: 5409279

CALCULATED PROPERTIES

• Acid pKa: 6.531248
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3275505
• LogD (pH = 7.4): 0.46363544
• Log P: 1.3659152
• Molar Refractivity: 43.269 cm^3
• Polarizability: 16.228848 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-220 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H6O3

DETAILS

Sigma Aldrich - 683949

Packaging
1, 5 g in glass bottle