2,6-dibromo-4-chloro-3,5-dimethylphenol

• ChemBase ID: 296024
• Molecular Formular: C8H7Br2ClO
• Molecular Mass: 314.40158
• Monoisotopic Mass: 311.85521652
• SMILES: Cc1c(c(c(c(c1Br)O)Br)C)Cl
• Canonical SMILES: Cc1c(Cl)c(C)c(c(c1Br)O)Br
• InChI: InChI=1S/C8H7Br2ClO/c1-3-5(9)8(12)6(10)4(2)7(3)11/h12H,1-2H3
• InChIKey: JVJYURWOPAQMPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dibromo-4-chloro-3,5-dimethylphenol
• IUPAC Traditional name: 2,6-dibromo-4-chloro-3,5-dimethylphenol
• Synonyms: 2,6-Dibromo-4-chloro-3,5-dimethylphenol; 4-Chloro-2,6-dibromo-3,5-dimethylphenol; 4-氯-2,6-二溴-3,5-二甲基苯酚

Database IDs

• CAS Number: 175204-32-7
• MDL Number: MFCD00219924
• PubChem SID: 180681555
• PubChem CID: 7557737

CALCULATED PROPERTIES

• Acid pKa: 6.561821
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.802235
• LogD (pH = 7.4): 3.963063
• Log P: 4.8380733
• Molar Refractivity: 58.1717 cm^3
• Polarizability: 22.335499 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158-160°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 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: 97%