3-hydroxy-2H-chromen-2-one

• ChemBase ID: 92465
• Molecular Formular: C9H6O3
• Molecular Mass: 162.14214
• Monoisotopic Mass: 162.03169405
• SMILES: o1c2ccccc2cc(c1=O)O
• Canonical SMILES: O=c1oc2ccccc2cc1O
• InChI: InChI=1S/C9H6O3/c10-7-5-6-3-1-2-4-8(6)12-9(7)11/h1-5,10H
• InChIKey: MJKVTPMWOKAVMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 3 hydroxycoumarin
• Synonyms: 3-Hydroxycoumarin; 3-Hydroxy-2H-chromen-2-one 97%; 3-Hydroxycoumarin; 3-羟基香豆素

Database IDs

• CAS Number: 939-19-5
• EC Number: 213-355-3
• MDL Number: MFCD00017490
• PubChem SID: 162079163; 24883216
• PubChem CID: 13650

CALCULATED PROPERTIES

• Acid pKa: 9.799923
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5365134
• LogD (pH = 7.4): 1.53481
• Log P: 1.5365353
• Molar Refractivity: 43.516 cm^3
• Polarizability: 16.327631 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 153-157 °C(lit.); 153-157°C

Safety Information

• Storage Warning: Irritant
• RTECS: GN6797000
• 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

• Empirical Formula (Hill Notation): C9H6O3

DETAILS

Sigma Aldrich - 642673

Packaging
1, 5 g in glass bottle