4,5-dibromobenzene-1,2-diol

• ChemBase ID: 158655
• Molecular Formular: C6H4Br2O2
• Molecular Mass: 267.90276
• Monoisotopic Mass: 265.85780337
• SMILES: c1c(c(cc(c1Br)Br)O)O
• Canonical SMILES: Oc1cc(Br)c(cc1O)Br
• InChI: InChI=1S/C6H4Br2O2/c7-3-1-5(9)6(10)2-4(3)8/h1-2,9-10H
• InChIKey: IOZHUUKIHMKXRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dibromobenzene-1,2-diol
• IUPAC Traditional name: 4,5-dibromobenzene-1,2-diol
• Synonyms: 4,5-Dibromobenzene-1,2-diol

Database IDs

• CAS Number: 2563-26-0
• MDL Number: MFCD00233157
• PubChem SID: 162252791; 24879100
• PubChem CID: 223326

CALCULATED PROPERTIES

• Acid pKa: 8.214498
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.902789
• LogD (pH = 7.4): 2.842147
• Log P: 2.9036205
• Molar Refractivity: 45.2654 cm^3
• Polarizability: 17.646168 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111-116 °C(lit.)

Safety Information

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

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: Br2C6H2(OH)2

DETAILS

Sigma Aldrich - 550248

Packaging
5 g in glass bottle