3-(7-fluoro-4-oxo-4H-chromen-3-yl)propanoic acid

• ChemBase ID: 140757
• Molecular Formular: C12H9FO4
• Molecular Mass: 236.1958632
• Monoisotopic Mass: 236.04848699
• SMILES: c1cc2c(cc1F)occ(c2=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1coc2c(c1=O)ccc(c2)F
• InChI: InChI=1S/C12H9FO4/c13-8-2-3-9-10(5-8)17-6-7(12(9)16)1-4-11(14)15/h2-3,5-6H,1,4H2,(H,14,15)
• InChIKey: KITQYDBTTYGHMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(7-fluoro-4-oxo-4H-chromen-3-yl)propanoic acid
• IUPAC Traditional name: 3-(7-fluoro-4-oxochromen-3-yl)propanoic acid
• Synonyms: 6-Fluorochromone-3-propionic acid; 6-氟色酮-3-丙酸

Database IDs

• CAS Number: 870704-01-1
• MDL Number: MFCD08276793
• PubChem SID: 24884329; 162234997
• PubChem CID: 71310519

CALCULATED PROPERTIES

• Acid pKa: 3.5199313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.19587605
• LogD (pH = 7.4): -1.5927082
• Log P: 1.7766285
• Molar Refractivity: 56.729 cm^3
• Polarizability: 21.442945 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-184 °C

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H9FO4

DETAILS

Sigma Aldrich - 658030

Packaging
1, 5 g in glass bottle