3,5-dibromo-4-methylphenol

• ChemBase ID: 301865
• Molecular Formular: C7H6Br2O
• Molecular Mass: 265.92994
• Monoisotopic Mass: 263.87853881
• SMILES: Cc1c(cc(cc1Br)O)Br
• Canonical SMILES: Oc1cc(Br)c(c(c1)Br)C
• InChI: InChI=1S/C7H6Br2O/c1-4-6(8)2-5(10)3-7(4)9/h2-3,10H,1H3
• InChIKey: AXCQKKVGMZCWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dibromo-4-methylphenol
• IUPAC Traditional name: 3,5-dibromo-4-methylphenol
• Synonyms: 3,5-Dibromo-p-cresol; 3,5-Dibromo-4-methylphenol; 3,5-二溴-4-甲基苯酚

Database IDs

• CAS Number: 13979-81-2
• EC Number: 237-763-6
• MDL Number: MFCD00013968
• Beilstein Number: 2249692

CALCULATED PROPERTIES

• Acid pKa: 8.676799
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.72032
• LogD (pH = 7.4): 3.698371
• Log P: 3.720607
• Molar Refractivity: 48.3257 cm^3
• Polarizability: 18.610035 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-110°C

Safety Information

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