2-bromobenzene-1,4-diol

• ChemBase ID: 109069
• Molecular Formular: C6H5BrO2
• Molecular Mass: 189.0067
• Monoisotopic Mass: 187.9472914
• SMILES: Oc1ccc(O)c(Br)c1
• Canonical SMILES: Oc1ccc(c(c1)Br)O
• InChI: InChI=1S/C6H5BrO2/c7-5-3-4(8)1-2-6(5)9/h1-3,8-9H
• InChIKey: REFDOIWRJDGBHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromobenzene-1,4-diol
• IUPAC Traditional name: 1,4-benzenediol, 2-bromo-
• Synonyms: 2-BROMOHYDROQUINONE; Bromohydroquinone; 溴氢醌

Database IDs

• CAS Number: 583-69-7
• EC Number: 209-516-2
• MDL Number: MFCD00041747
• PubChem SID: 24850194; 162094922
• PubChem CID: 68502

CALCULATED PROPERTIES

• Acid pKa: 8.530406
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1344655
• LogD (pH = 7.4): 2.1040194
• Log P: 2.134868
• Molar Refractivity: 37.6426 cm^3
• Polarizability: 14.492374 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-116 °C(lit.)

Safety Information

• RTECS: CZ8920000
• 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: 97%
• Linear Formula: BrC6H3(OH)2

DETAILS

MP Biomedicals - 05209706

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 167134

Packaging
1, 10 g in glass bottle