4-ethoxy-2H-chromen-2-one

• ChemBase ID: 75518
• Molecular Formular: C11H10O3
• Molecular Mass: 190.1953
• Monoisotopic Mass: 190.06299418
• SMILES: o1c(=O)cc(c2c1cccc2)OCC
• Canonical SMILES: CCOc1cc(=O)oc2c1cccc2
• InChI: InChI=1S/C11H10O3/c1-2-13-10-7-11(12)14-9-6-4-3-5-8(9)10/h3-7H,2H2,1H3
• InChIKey: FLZDKBHAUILYAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxy-2H-chromen-2-one
• IUPAC Traditional name: 4-ethoxychromen-2-one
• Synonyms: 4-Ethoxycoumarin; 4-Ethoxycoumarin; 4-ethoxy-2H-chromen-2-one; 4-乙氧基香豆素

Database IDs

• CAS Number: 35817-27-7
• MDL Number: MFCD00052755
• PubChem SID: 24878719; 162040436
• PubChem CID: 688703

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4994481
• LogD (pH = 7.4): 1.4994481
• Log P: 1.4994481
• Molar Refractivity: 52.9407 cm^3
• Polarizability: 20.067038 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-134°C; 134-138 °C(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H10O3

DETAILS

Sigma Aldrich - 544256

Packaging
5, 25 g in glass bottle