5,7-dihydroxy-4-propyl-2H-chromen-2-one

• ChemBase ID: 59827
• Molecular Formular: C12H12O4
• Molecular Mass: 220.22128
• Monoisotopic Mass: 220.07355886
• SMILES: c1(c2c(oc(=O)c1)cc(cc2O)O)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1c(O)cc(c2)O
• InChI: InChI=1S/C12H12O4/c1-2-3-7-4-11(15)16-10-6-8(13)5-9(14)12(7)10/h4-6,13-14H,2-3H2,1H3
• InChIKey: HDPADVKOPBBPJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,7-dihydroxy-4-propyl-2H-chromen-2-one
• IUPAC Traditional name: 5,7-dihydroxy-4-propylchromen-2-one
• Synonyms: 5,7-Dihydroxy-4-propyl-2H-chromen-2-one; 5,7-Dihydroxy-4-propylcoumarin; 5,7-Dihydroxy-4-propyl-2H-chromen-2-one; 5,7-Dihydroxy-4-propylcoumarin; 5,7-二羟基-4-丙基香豆素

Database IDs

• CAS Number: 66346-59-6
• MDL Number: MFCD01472300
• PubChem SID: 162064590; 24880920
• PubChem CID: 5391260

CALCULATED PROPERTIES

• Acid pKa: 7.422257
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3596299
• LogD (pH = 7.4): 2.0688274
• Log P: 2.3647609
• Molar Refractivity: 58.9944 cm^3
• Polarizability: 22.453638 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 °C (dec.)(lit.); 239°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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%
• Empirical Formula (Hill Notation): C12H12O4
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 578339

Packaging
1, 5 g in glass bottle