7-bromo-4-hydroxy-2H-chromen-2-one

• ChemBase ID: 144215
• Molecular Formular: C9H5BrO3
• Molecular Mass: 241.0382
• Monoisotopic Mass: 239.94220602
• SMILES: c1cc2c(cc(=O)oc2cc1Br)O
• Canonical SMILES: Brc1ccc2c(c1)oc(=O)cc2O
• InChI: InChI=1S/C9H5BrO3/c10-5-1-2-6-7(11)4-9(12)13-8(6)3-5/h1-4,11H
• InChIKey: UJWIUPBUKQLTTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-4-hydroxy-2H-chromen-2-one
• IUPAC Traditional name: 7-bromo-4-hydroxychromen-2-one
• Synonyms: 7-Bromo-4-hydroxy-2H-1-benzopyran-2-one; 7-Bromo-4-hydroxy-2H-chromen-2-one; 7-Bromo-4-hydroxycoumarin

Database IDs

• CAS Number: 18735-82-5
• MDL Number: MFCD12196352
• PubChem SID: 162238432
• PubChem CID: 54696229

CALCULATED PROPERTIES

• Acid pKa: 5.5083222
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.502307
• LogD (pH = 7.4): -0.051219128
• Log P: 1.7985654
• Molar Refractivity: 51.0637 cm^3
• Polarizability: 19.254995 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 244-249 °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

Product Information

• Empirical Formula (Hill Notation): C9H5BrO3

DETAILS

Sigma Aldrich - 732990

Packaging
250 mg in glass bottle