2,5-dibromobenzene-1,4-diol

• ChemBase ID: 87199
• Molecular Formular: C6H4Br2O2
• Molecular Mass: 267.90276
• Monoisotopic Mass: 265.85780337
• SMILES: Oc1c(cc(c(c1)Br)O)Br
• Canonical SMILES: Oc1cc(Br)c(cc1Br)O
• InChI: InChI=1S/C6H4Br2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H
• InChIKey: VALXCIRMSIFPFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dibromobenzene-1,4-diol
• IUPAC Traditional name: 2,5-dibromobenzene-1,4-diol
• Synonyms: 2,5-Dibromohydroquinone; 2,5-Dibromohydroquinone; 2,5-DibroMobenzene-1,4-diol; 2,5-二溴对苯二酚

Database IDs

• CAS Number: 14753-51-6
• MDL Number: MFCD00192664
• PubChem SID: 162074315; 24880747
• PubChem CID: 280945

CALCULATED PROPERTIES

• Acid pKa: 7.6769004
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9007587
• LogD (pH = 7.4): 2.7197673
• Log P: 2.9036205
• Molar Refractivity: 45.2654 cm^3
• Polarizability: 17.651976 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191-194 °C(lit.); 191-194°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37-60
• 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: 97%
• Linear Formula: (Br)2C6H2(OH)2

DETAILS

Sigma Aldrich - 574619

包装
5, 25 g in glass bottle