7-methoxy-4-methyl-2H-chromen-2-one

• ChemBase ID: 75537
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: o1c(=O)cc(c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C11H10O3/c1-7-5-11(12)14-10-6-8(13-2)3-4-9(7)10/h3-6H,1-2H3
• InChIKey: UDFPKNSWSYBIHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: coumarin,4-methyl-7-methoxy
• Synonyms: 7-Methoxy-4-methyl-2H-1-benzopyran-2-one; 4-Methyl-herniarin; 4-Methylumbelliferone Methyl Ether; 7-Methoxy-4-methyl-2H-chromen-2-one; NSC 688805; Methyl 4-methylumbelliferyl ether; 7-Methoxy-4-methylcoumarin; 7-Methoxy-4-methylcoumarin; 4-甲基伞形酮甲醚; 7-甲氧基-4-甲基香豆素

Database IDs

• CAS Number: 2555-28-4
• MDL Number: MFCD00009773
• Beilstein Number: 156900
• PubChem SID: 24854786; 24883785; 162040455
• PubChem CID: 390807

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9250829
• LogD (pH = 7.4): 1.9250829
• Log P: 1.9250829
• Molar Refractivity: 52.2938 cm^3
• Polarizability: 20.057552 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: acetonitrile: soluble; alcohols: soluble; chloroform: soluble; DMF: soluble; Methanol
• Apperance: Off-White Solid
• Melting Point: 158-160 °C(lit.); 159-162°C; 161-162°C; 161-162°C
• Fluorescence: λex 324 nm; λem ~386 nm in 0.1 M phosphate pH 7.0

Safety Information

• Storage Warning: Irritant; Moisture, Temperature Sensitive
• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 99%
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C11H10O3