6-fluoro-2-methyl-4H-chromen-4-one

• ChemBase ID: 152996
• Molecular Formular: C10H7FO2
• Molecular Mass: 178.1597832
• Monoisotopic Mass: 178.04300768
• SMILES: Cc1cc(=O)c2cc(ccc2o1)F
• Canonical SMILES: Fc1ccc2c(c1)c(=O)cc(o2)C
• InChI: InChI=1S/C10H7FO2/c1-6-4-9(12)8-5-7(11)2-3-10(8)13-6/h2-5H,1H3
• InChIKey: AAJQKJFTPTZHSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-methyl-4H-chromen-4-one
• IUPAC Traditional name: 6-fluoro-2-methylchromen-4-one
• Synonyms: 6-Fluoro-2-methylchromone; 6-氟-2-甲基色酮

Database IDs

• CAS Number: 75487-84-2
• MDL Number: MFCD03701513
• PubChem SID: 24878710; 162247137
• PubChem CID: 3345946

CALCULATED PROPERTIES

• Acid pKa: 15.301179
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0142553
• LogD (pH = 7.4): 2.0142553
• Log P: 2.0142553
• Molar Refractivity: 47.3236 cm^3
• Polarizability: 17.14515 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H7FO2

DETAILS

Sigma Aldrich - 543772

Packaging
1 g in glass bottle