7,8-dihydroxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 109865
• Molecular Formular: C10H8O4
• Molecular Mass: 192.16812
• Monoisotopic Mass: 192.04225874
• SMILES: Cc1cc(=O)oc2c1ccc(O)c2O
• Canonical SMILES: O=c1cc(C)c2c(o1)c(O)c(cc2)O
• InChI: InChI=1S/C10H8O4/c1-5-4-8(12)14-10-6(5)2-3-7(11)9(10)13/h2-4,11,13H,1H3
• InChIKey: NWQBYMPNIJXFNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dihydroxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7,8-dihydroxy-4-methylcoumarin
• Synonyms: 7,8-DIHYDROXY-4-METHYLCOUMARIN; 7,8-dihydroxy-4-methyl-2H-chromen-2-one; 4-Methyldaphnetin; 7,8-Dihydroxy-4-methylcoumarin; 4-甲基瑞香素; 7,8-二羟基-4-甲基香豆素

Database IDs

• CAS Number: 2107-77-9
• EC Number: 218-290-4
• MDL Number: MFCD00016972
• PubChem SID: 162095599; 24882339
• PubChem CID: 5355836

CALCULATED PROPERTIES

• Molar Refractivity: 49.7924 cm^3
• Polarizability: 18.79179 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1242929
• LogD (pH = 7.4): 2.031026
• Log P: 2.1256235
• Acid pKa: 8.009996

PROPERTIES

Physical Property

• Melting Point: 242-246 °C(lit.)

Safety Information

• RTECS: GN6384500; GN6385000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-43
• Safety Statements: 26-36/37
• GHS Pictograms: GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H319-H334
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H8O4
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

MP Biomedicals - 05212833

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 630748

Application
Can be used as a fluorescent sensor to monitor the consumption of a boronic acid in a Suzuki cross-coupling reaction. Fluorescence is easily detectable to the naked eye using a standard hand-held long-wave UV lamp (365 nm)1.
Packaging
1, 5 g in glass bottle