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

• ChemBase ID: 89347
• Molecular Formular: C12H12O3
• Molecular Mass: 204.22188
• Monoisotopic Mass: 204.07864424
• SMILES: o1c(=O)cc(c2c1cc(cc2)OCC)C
• Canonical SMILES: CCOc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C12H12O3/c1-3-14-9-4-5-10-8(2)6-12(13)15-11(10)7-9/h4-7H,3H2,1-2H3
• InChIKey: NKRISXMDKXBVRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethoxy-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 7-ethoxy-4-methylchromen-2-one
• Synonyms: Ethyl 4-methylumbelliferyl ether; 7-Ethoxy-4-methylcoumarin; 7-ETHOXY-4-METHYLCOUMARIN; 7-Ethoxy-4-methyl-2H-chromen-2-one; 7-Ethoxy-4-methyl-2-oxo-2H-chromene; 7-Ethoxy-4-methylcoumarin 98%; 7-ethoxy-4-methyl-2H-chromen-2-one; 4-甲基-7-乙氧基香豆素; 7-乙氧基-4-甲基香豆素

Database IDs

• CAS Number: 87-05-8
• EC Number: 201-721-5
• MDL Number: MFCD00016971
• Beilstein Number: 169998
• PubChem SID: 24869818; 24878726; 162076227
• PubChem CID: 66595

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2818909
• LogD (pH = 7.4): 2.2818909
• Log P: 2.2818909
• Molar Refractivity: 57.0424 cm^3
• Polarizability: 21.896547 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: acetonitrile: soluble; alcohols: soluble; chloroform: soluble; DMF: soluble
• Melting Point: 113-116°C; 113-117°C; 114-116 °C(lit.)
• Fluorescence: λex 318 nm; λem 377 nm in methanol(lit.); λex 360 nm; λem 449 nm in dealkylase(lit.)

Safety Information

• Storage Warning: Harmful/Irritant
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥90% (TLC); 97%; 98%
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C12H12O3

DETAILS

MP Biomedicals - 05210746

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 544329

Packaging
25 g in glass bottle