2-bromo-4-methylphenol

• ChemBase ID: 21813
• Molecular Formular: C7H7BrO
• Molecular Mass: 187.03388
• Monoisotopic Mass: 185.96802684
• SMILES: c1(c(ccc(c1)C)O)Br
• Canonical SMILES: Cc1ccc(c(c1)Br)O
• InChI: InChI=1S/C7H7BrO/c1-5-2-3-7(9)6(8)4-5/h2-4,9H,1H3
• InChIKey: MTIDYGLTAOZOGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-methylphenol
• IUPAC Traditional name: 2-bromo-4-methylphenol
• Synonyms: 2-Bromo-p-cresol; 2-Bromo-4-methylphenol; 2-Bromo-4-methylphenol; 2-Bromo-4-methylphenol 97%; 2-溴对甲酚; 2-溴-4-甲基苯酚

Database IDs

• CAS Number: 6627-55-0
• EC Number: 229-595-7
• MDL Number: MFCD00002151
• PubChem SID: 24891984; 160985120
• PubChem CID: 23109

CALCULATED PROPERTIES

• Acid pKa: 8.508971
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.951432
• LogD (pH = 7.4): 2.919525
• Log P: 2.9518545
• Molar Refractivity: 40.7029 cm^3
• Polarizability: 15.523356 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16°C; 16°C
• Boiling Point: 213-214 °C(lit.); 213-214°C; 213-214°C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.547; 1.547 g/mL at 25 °C(lit.)
• Refractive Index: 1.578; 1.5780; n20/D 1.578(lit.)

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon; IRRITANT
• RTECS: GO6868200
• 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: false; 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 96%; 97%; 98%
• Linear Formula: BrC6H3(CH3)OH

DETAILS

Sigma Aldrich - B72809

Packaging
5, 25 g in glass bottle