5-bromo-2-methylphenol

• ChemBase ID: 22245
• Molecular Formular: C7H7BrO
• Molecular Mass: 187.03388
• Monoisotopic Mass: 185.96802684
• SMILES: c1(ccc(c(c1)O)C)Br
• Canonical SMILES: Brc1ccc(c(c1)O)C
• InChI: InChI=1S/C7H7BrO/c1-5-2-3-6(8)4-7(5)9/h2-4,9H,1H3
• InChIKey: OONJCAWRVJDVBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-methylphenol
• IUPAC Traditional name: 5-bromo-2-methylphenol
• Synonyms: 5-Bromo-2-methylphenol; 5-Bromo-2-methylphenol; 4-Bromo-2-hydroxytoluene; 5-Bromo-o-cresol; 5-溴-2-甲基苯酚

Database IDs

• CAS Number: 36138-76-8
• MDL Number: MFCD08061906
• PubChem SID: 160985552
• PubChem CID: 12648404

CALCULATED PROPERTIES

• Acid pKa: 9.226135
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9517734
• LogD (pH = 7.4): 2.9454587
• Log P: 2.9518545
• Molar Refractivity: 40.7029 cm^3
• Polarizability: 15.517785 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75-80 °C; 77-78°C; 77-80°C

Safety Information

• Storage Warning: Harmful; IRRITANT
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 21/22-36/37/38; 36/37/38
• Safety Statements: 26-36/37; 26-36/37/39
• 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

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H7BrO

DETAILS

Sigma Aldrich - 722480

Packaging
1, 10 g in glass bottle