1-(3,5-dibromo-2-hydroxyphenyl)ethan-1-one

• ChemBase ID: 137554
• Molecular Formular: C8H6Br2O2
• Molecular Mass: 293.94004
• Monoisotopic Mass: 291.87345343
• SMILES: CC(=O)c1cc(cc(c1O)Br)Br
• Canonical SMILES: Brc1cc(Br)c(c(c1)C(=O)C)O
• InChI: InChI=1S/C8H6Br2O2/c1-4(11)6-2-5(9)3-7(10)8(6)12/h2-3,12H,1H3
• InChIKey: RCKHUOIKVIOMGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dibromo-2-hydroxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3,5-dibromo-2-hydroxyphenyl)ethanone
• Synonyms: 3′,5′-Dibromo-2′-hydroxyacetophenone; 3',5'-Dibromo-2'-hydroxyacetophenone; 3′,5′-二溴-2′-羟基苯乙酮; 3',5'-二溴-2'-羟基苯乙酮

Database IDs

• CAS Number: 22362-66-9
• MDL Number: MFCD00191992
• PubChem SID: 162231816
• PubChem CID: 271762

CALCULATED PROPERTIES

• Acid pKa: 7.368523
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.409044
• LogD (pH = 7.4): 3.101706
• Log P: 3.4148333
• Molar Refractivity: 53.6873 cm^3
• Polarizability: 20.659506 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-111 °C(lit.); 108-111°C

Safety Information

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

Product Information

• Purity: 98%; 99%
• Linear Formula: Br2C6H2(OH)COCH3