3-bromo-6-fluoro-4H-chromen-4-one

• ChemBase ID: 100819
• Molecular Formular: C9H4BrFO2
• Molecular Mass: 243.0292632
• Monoisotopic Mass: 241.93786959
• SMILES: o1cc(c(=O)c2cc(ccc12)F)Br
• Canonical SMILES: Fc1ccc2c(c1)c(=O)c(co2)Br
• InChI: InChI=1S/C9H4BrFO2/c10-7-4-13-8-2-1-5(11)3-6(8)9(7)12/h1-4H
• InChIKey: KASZNDJKYQAXNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-fluoro-4H-chromen-4-one
• IUPAC Traditional name: 3-bromo-6-fluorochromen-4-one
• Synonyms: 3-Bromo-6-fluorochromone; 3-Bromo-6-fluoro-4H-1-benzopyran-4-one; 3-Bromo-6-fluorochromone; 3-Bromo-6-fluoro-4H-chromen-4-one; 3-溴-6-氟-4H-1-苯并吡喃-4-酮; 3-溴-6-氟色酮

Database IDs

• CAS Number: 179111-05-8
• MDL Number: MFCD03094003
• PubChem SID: 162087817; 24878702
• PubChem CID: 688754

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.637676
• LogD (pH = 7.4): 2.637676
• Log P: 2.637676
• Molar Refractivity: 49.1138 cm^3
• Polarizability: 18.265516 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-134 °C(lit.); 130-134°C

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H4BrFO2

DETAILS

Sigma Aldrich - 543675

Packaging
5 g in glass bottle