4-bromo-2-methylphenol

• ChemBase ID: 6972
• Molecular Formular: C7H7BrO
• Molecular Mass: 187.03388
• Monoisotopic Mass: 185.96802684
• SMILES: Brc1ccc(c(c1)C)O
• Canonical SMILES: Brc1ccc(c(c1)C)O
• InChI: InChI=1S/C7H7BrO/c1-5-4-6(8)2-3-7(5)9/h2-4,9H,1H3
• InChIKey: IWJGMJHAIUBWKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-methylphenol
• IUPAC Traditional name: 2-methyl-4-bromophenol
• Synonyms: 4-Bromo-2-methylphenol; 4-Bromo-o-cresol; 4-Bromo-2-methylphenol; 4-溴邻甲酚; 4-溴-2-甲基苯酚

Database IDs

• CAS Number: 2362-12-1; 2362/12/1
• MDL Number: MFCD00055435
• PubChem SID: 24885618; 160970279
• PubChem CID: 16896

CALCULATED PROPERTIES

• Acid pKa: 9.455987
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9518068
• LogD (pH = 7.4): 2.9480748
• Log P: 2.9518545
• Molar Refractivity: 40.7029 cm^3
• Polarizability: 15.517607 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C; 62-66°C; 63.5°C; 63-67 °C
• Hydrophobicity(logP): 3.084

Safety Information

• Storage Warning: Irritant; IRRITANT, IRRITANT-HARMFUL
• RTECS: GO6868000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22-36/37/38; 22
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H302-H312-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338-P322-P337+P313
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C7H7BrO

DETAILS

Sigma Aldrich - 681121

Packaging
5 g in glass bottle