3-bromobenzene-1,2-diol

• ChemBase ID: 70488
• Molecular Formular: C6H5BrO2
• Molecular Mass: 189.0067
• Monoisotopic Mass: 187.9472914
• SMILES: c1(c(c(ccc1)Br)O)O
• Canonical SMILES: Oc1c(O)cccc1Br
• InChI: InChI=1S/C6H5BrO2/c7-4-2-1-3-5(8)6(4)9/h1-3,8-9H
• InChIKey: JPBDMIWPTFDFEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromobenzene-1,2-diol
• IUPAC Traditional name: 3-bromobenzene-1,2-diol
• Synonyms: 3-Bromocatechol; 3-Bromobenzene-1,2-diol; 3-Bromobenzene-1,2-diol; 3-Bromocatechol; 3-溴邻苯二酚

Database IDs

• CAS Number: 14381-51-2
• MDL Number: MFCD00869768
• PubChem SID: 162036204
• PubChem CID: 26659

CALCULATED PROPERTIES

• Acid pKa: 8.245291
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1340935
• LogD (pH = 7.4): 2.0773485
• Log P: 2.134868
• Molar Refractivity: 37.6426 cm^3
• Polarizability: 14.494486 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-42°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%