4-bromobenzene-1,3-diol

• ChemBase ID: 148542
• Molecular Formular: C6H5BrO2
• Molecular Mass: 189.0067
• Monoisotopic Mass: 187.9472914
• SMILES: c1cc(c(cc1O)O)Br
• Canonical SMILES: Oc1ccc(c(c1)O)Br
• InChI: InChI=1S/C6H5BrO2/c7-5-2-1-4(8)3-6(5)9/h1-3,8-9H
• InChIKey: MPCCNXGZCOXPMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromobenzene-1,3-diol
• IUPAC Traditional name: 4-bromoresorcinol
• Synonyms: 4-Bromoresorcinol; 4-Bromobenzene-1,3-diol; 4-溴间苯二酚

Database IDs

• CAS Number: 6626-15-9
• EC Number: 229-586-8
• MDL Number: MFCD00002272
• PubChem SID: 162242717; 24892046
• PubChem CID: 81105

CALCULATED PROPERTIES

• Acid pKa: 8.149427
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.133902
• LogD (pH = 7.4): 2.0640779
• Log P: 2.134868
• Molar Refractivity: 37.6426 cm^3
• Polarizability: 14.492921 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-100 °C(lit.)
• Boiling Point: 150 °C/12 mmHg(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: BrC6H3-1,3-(OH)2

DETAILS

Sigma Aldrich - B80607

Packaging
5, 25 g in glass bottle