3-bromo-4H-chromen-4-one

• ChemBase ID: 84298
• Molecular Formular: C9H5BrO2
• Molecular Mass: 225.0388
• Monoisotopic Mass: 223.9472914
• SMILES: o1c2c(cccc2)c(=O)c(c1)Br
• Canonical SMILES: O=c1c(Br)coc2c1cccc2
• InChI: InChI=1S/C9H5BrO2/c10-7-5-12-8-4-2-1-3-6(8)9(7)11/h1-5H
• InChIKey: IQIGYNPOESZBDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4H-chromen-4-one
• IUPAC Traditional name: 3-bromochromen-4-one
• Synonyms: 3-bromo-4H-chromen-4-one; 3-Bromochromone; 3-溴色酮

Database IDs

• CAS Number: 49619-82-1
• EC Number: 000-000-0
• MDL Number: MFCD00017337
• Beilstein Number: 125684
• PubChem SID: 24873675; 162071414
• PubChem CID: 521256

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4949741
• LogD (pH = 7.4): 2.4949741
• Log P: 2.4949741
• Molar Refractivity: 48.8974 cm^3
• Polarizability: 18.403131 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94-98 °C(lit.); 94-98°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H5BrO2