4-bromo-3,5-dimethylphenol

• ChemBase ID: 21738
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: c1(c(cc(cc1C)O)C)Br
• Canonical SMILES: Oc1cc(C)c(c(c1)C)Br
• InChI: InChI=1S/C8H9BrO/c1-5-3-7(10)4-6(2)8(5)9/h3-4,10H,1-2H3
• InChIKey: WMUWDPLTTLJNPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3,5-dimethylphenol
• IUPAC Traditional name: 4-bromo-3,5-dimethylphenol
• Synonyms: 4-Bromo-3,5-dimethylphenol; 4-Bromo-3,5-xylenol; 4-Bromo-3,5-dimethylphenol 99%; 4-Bromo-3,5-dimethylphenol; 4-溴-3,5-二甲酚; 4-溴-3,5-二甲基苯酚

Database IDs

• CAS Number: 7463-51-6
• EC Number: 231-255-8
• MDL Number: MFCD00002315
• Beilstein Number: 2207127
• PubChem SID: 24891909; 160985045
• PubChem CID: 81970

CALCULATED PROPERTIES

• Acid pKa: 9.361253
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4652164
• LogD (pH = 7.4): 3.4605803
• Log P: 3.465276
• Molar Refractivity: 45.7441 cm^3
• Polarizability: 17.260052 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-115 °C(lit.); 113-115°C; 113-117°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 21/22-36/37/38; 36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280H-P305+P351+P338-P337+P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: BrC6H2(CH3)2OH

DETAILS

MP Biomedicals - 05207384

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B64202

Packaging
25 g in glass bottle