6-methyl-4H-chromen-4-one hydrate

• ChemBase ID: 151213
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: Cc1ccc2c(c1)c(=O)cco2.O
• Canonical SMILES: Cc1ccc2c(c1)c(=O)cco2.O
• InChI: InChI=1S/C10H8O2.H2O/c1-7-2-3-10-8(6-7)9(11)4-5-12-10;/h2-6H,1H3;1H2
• InChIKey: QWIQUUMSUBFRAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-4H-chromen-4-one hydrate
• IUPAC Traditional name: 6-methylchromen-4-one hydrate
• Synonyms: 6-Methylchromone hydrate; 6-甲基色酮 水合物

Database IDs

• CAS Number: 207511-19-1
• MDL Number: MFCD00209598
• PubChem SID: 162245370; 24866153
• PubChem CID: 16212708

CALCULATED PROPERTIES

• Acid pKa: 15.517235
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1829019
• LogD (pH = 7.4): 2.1829019
• Log P: 2.1829019
• Molar Refractivity: 46.3293 cm^3
• Polarizability: 17.370024 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-78 °C(lit.)

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C10H8O2 · xH2O

DETAILS

Sigma Aldrich - 417475

Packaging
1, 5 g in glass bottle