3-(6-chloro-4-oxo-4H-chromen-3-yl)propanoic acid

• ChemBase ID: 141277
• Molecular Formular: C12H9ClO4
• Molecular Mass: 252.65046
• Monoisotopic Mass: 252.01893645
• SMILES: c1cc2c(cc1Cl)c(=O)c(co2)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1coc2c(c1=O)cc(cc2)Cl
• InChI: InChI=1S/C12H9ClO4/c13-8-2-3-10-9(5-8)12(16)7(6-17-10)1-4-11(14)15/h2-3,5-6H,1,4H2,(H,14,15)
• InChIKey: YXTVVBLJYNPMJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-chloro-4-oxo-4H-chromen-3-yl)propanoic acid
• IUPAC Traditional name: 3-(6-chloro-4-oxochromen-3-yl)propanoic acid
• Synonyms: 6-Chlorochromone-3-propionic acid; 6-氯色酮-3-丙酸

Database IDs

• CAS Number: 890090-65-0
• MDL Number: MFCD08276791
• PubChem SID: 24884161; 162235511
• PubChem CID: 16217978

CALCULATED PROPERTIES

• Acid pKa: 3.531142
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.27625576
• LogD (pH = 7.4): -1.1278778
• Log P: 2.2379713
• Molar Refractivity: 61.3174 cm^3
• Polarizability: 23.606094 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178-182 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C12H9ClO4

DETAILS

Sigma Aldrich - 658014

Packaging
1, 5 g in glass bottle