6-bromo-4H-chromen-4-one

• ChemBase ID: 80211
• Molecular Formular: C9H5BrO2
• Molecular Mass: 225.0388
• Monoisotopic Mass: 223.9472914
• SMILES: o1ccc(=O)c2cc(ccc12)Br
• Canonical SMILES: Brc1ccc2c(c1)c(=O)cco2
• InChI: InChI=1S/C9H5BrO2/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5H
• InChIKey: XVNBWGGBXOJIDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-4H-chromen-4-one
• IUPAC Traditional name: 6-bromochromen-4-one
• Synonyms: 6-bromo-4H-chromen-4-one; 6-Bromochromone; 6-溴色酮

Database IDs

• CAS Number: 51483-92-2
• MDL Number: MFCD00239369
• PubChem SID: 162067331; 24866157
• PubChem CID: 548522

CALCULATED PROPERTIES

• Acid pKa: 15.3687725
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4382331
• LogD (pH = 7.4): 2.4382331
• Log P: 2.4382331
• Molar Refractivity: 48.9109 cm^3
• Polarizability: 18.472248 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-139 °C (dec.)(lit.)

Safety Information

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

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C9H5BrO2

DETAILS

Sigma Aldrich - 417513

Packaging
5 g in glass bottle