2-[(3-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid

• ChemBase ID: 135462
• Molecular Formular: C12H9ClO5
• Molecular Mass: 268.64986
• Monoisotopic Mass: 268.01385107
• SMILES: Cc1c2ccc(cc2oc(=O)c1Cl)OCC(=O)O
• Canonical SMILES: OC(=O)COc1ccc2c(c1)oc(=O)c(c2C)Cl
• InChI: InChI=1S/C12H9ClO5/c1-6-8-3-2-7(17-5-10(14)15)4-9(8)18-12(16)11(6)13/h2-4H,5H2,1H3,(H,14,15)
• InChIKey: MXLOCRJKRZBQBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chloro-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetic acid
• IUPAC Traditional name: [(3-chloro-4-methyl-2-oxochromen-7-yl)oxy]acetic acid
• Synonyms: 7-(Carboxymethoxy)-3-chloro-4-methylcoumarin; 7-(羧基甲氧基)-3-氯-4-甲基香豆素

Database IDs

• CAS Number: 176446-74-5
• MDL Number: MFCD00799502
• PubChem SID: 24870406; 162229736
• PubChem CID: 854044

CALCULATED PROPERTIES

• Acid pKa: 3.1266143
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.28206155
• LogD (pH = 7.4): -1.3936332
• Log P: 2.0638518
• Molar Refractivity: 63.1697 cm^3
• Polarizability: 24.402086 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209-212 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Empirical Formula (Hill Notation): C12H9ClO5