3-(2-bromoacetyl)-2H-chromen-2-one

• ChemBase ID: 57381
• Molecular Formular: C11H7BrO3
• Molecular Mass: 267.07548
• Monoisotopic Mass: 265.95785608
• SMILES: c1ccc2c(c1)cc(c(=O)o2)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C11H7BrO3/c12-6-9(13)8-5-7-3-1-2-4-10(7)15-11(8)14/h1-5H,6H2
• InChIKey: NTYOLVNSXVYRTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-bromoacetyl)-2H-chromen-2-one
• IUPAC Traditional name: 3-(2-bromoacetyl)chromen-2-one
• Synonyms: 3-(2-bromoacetyl)-2H-chromen-2-one; 3-(Bromoacetyl)coumarin; 3-(Bromoacetyl)-2H-chromen-2-one; 3-(溴乙酰基)香豆素

Database IDs

• CAS Number: 29310-88-1
• MDL Number: MFCD00488331
• PubChem SID: 24881020; 162062144
• PubChem CID: 2063461

CALCULATED PROPERTIES

• Acid pKa: 16.42349
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4230673
• LogD (pH = 7.4): 2.4230673
• Log P: 2.4230673
• Molar Refractivity: 58.9107 cm^3
• Polarizability: 22.25542 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164-168 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-36/39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C11H7BrO3

DETAILS

Sigma Aldrich - 579920

Packaging
5, 25 g in glass bottle