4-bromo-2,6-dimethylphenol

• ChemBase ID: 89851
• Molecular Formular: C8H9BrO
• Molecular Mass: 201.06046
• Monoisotopic Mass: 199.98367691
• SMILES: Brc1cc(c(c(c1)C)O)C
• Canonical SMILES: Brc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C8H9BrO/c1-5-3-7(9)4-6(2)8(5)10/h3-4,10H,1-2H3
• InChIKey: ZLVFYUORUHNMBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2,6-dimethylphenol
• IUPAC Traditional name: phenol, 4-bromo-2,6-dimethyl-
• Synonyms: 4-Bromo-2,6-dimethylphenol; 4-Bromo-2,6-xylenol; 5-Bromo-2-hydroxy-m-xylene; 4-Bromo-2,6-xylenol; 4-Bromo-2,6-dimethylphenol 99%; 4-Bromo-2,6-dimethylphenol 96%; 4-Bromo-2,6-dimethylphenol; 4-Bromo-2,6-dimethylphenol; 4-溴-2,6-二甲苯酚; 4-溴-2,6-二甲基苯酚

Database IDs

• CAS Number: 2374/5/2; 2374-05-2
• EC Number: 219-153-1
• MDL Number: MFCD00002314
• Beilstein Number: 1862399
• PubChem SID: 24851755; 162076706
• PubChem CID: 16919

CALCULATED PROPERTIES

• Acid pKa: 9.82007
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4652553
• LogD (pH = 7.4): 3.4636369
• Log P: 3.465276
• Molar Refractivity: 45.7441 cm^3
• Polarizability: 17.25905 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74-78 °C(lit.); 74-78°C; 74-79°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon
• RTECS: ZE6780000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 21/22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: 是
• 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: ≥99.5%; 97%; 99%
• Linear Formula: BrC6H2(CH3)2OH

DETAILS

Sigma Aldrich - 196371

Packaging
100 g in glass bottle

Sigma Aldrich - 349518

Packaging
25 g in glass bottle