2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

• ChemBase ID: 59629
• Molecular Formular: C12H10O5
• Molecular Mass: 234.2048
• Monoisotopic Mass: 234.05282342
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)O)C
• Canonical SMILES: OC(=O)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C12H10O5/c1-7-4-12(15)17-10-5-8(2-3-9(7)10)16-6-11(13)14/h2-5H,6H2,1H3,(H,13,14)
• InChIKey: SGCOMUOACCXIKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid
• IUPAC Traditional name: [(4-methyl-2-oxochromen-7-yl)oxy]acetic acid
• Synonyms: 7-(Carboxymethoxy)-4-methylcoumarin; [(4-Methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid; 2-((4-methyl-2-oxo-2H-chromen-7-yl)oxy)acetic acid; (4-Methyl-2-oxo-2H-chromen-7-yloxy)-acetic acid; 7-(羧基甲氧基)-4-甲基香豆素

Database IDs

• CAS Number: 64700-15-8
• MDL Number: MFCD00010854
• PubChem SID: 24857988; 162064392
• PubChem CID: 182439

CALCULATED PROPERTIES

• Acid pKa: 3.196544
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8774725
• LogD (pH = 7.4): -2.0429826
• Log P: 1.4030663
• Molar Refractivity: 58.3784 cm^3
• Polarizability: 22.482994 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C; 206-208 °C(lit.)
• Hydrophobicity(logP): 1.533

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C12H10O5
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 298557

Packaging
1 g in glass bottle