3-bromo-4-methylphenol

• ChemBase ID: 68867
• Molecular Formular: C7H7BrO
• Molecular Mass: 187.03388
• Monoisotopic Mass: 185.96802684
• SMILES: c1(cc(c(cc1)C)Br)O
• Canonical SMILES: Oc1ccc(c(c1)Br)C
• InChI: InChI=1S/C7H7BrO/c1-5-2-3-6(9)4-7(5)8/h2-4,9H,1H3
• InChIKey: GMZKNRDHSHYMHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-methylphenol
• IUPAC Traditional name: 3-bromo-4-methylphenol
• Synonyms: 3-Bromo-4-methylphenol; 2-Bromo-4-hydroxytoluene; 3-Bromo-p-cresol; 3-Bromo-4-methylphenol; 3-溴-4-甲基苯酚

Database IDs

• CAS Number: 60710-39-6
• MDL Number: MFCD08273793
• PubChem SID: 162034597
• PubChem CID: 10307913

CALCULATED PROPERTIES

• Acid pKa: 9.2781105
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9517825
• LogD (pH = 7.4): 2.946175
• Log P: 2.9518545
• Molar Refractivity: 40.7029 cm^3
• Polarizability: 15.517777 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54-57°C; 54-57°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• European Hazard Symbols: X
• Risk Statements: 21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H312-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338-P337+P313

Product Information

• Purity: 95+%; 97%; 98%