4-bromo-3-methylphenol

• ChemBase ID: 15467
• Molecular Formular: C7H7BrO
• Molecular Mass: 187.03388
• Monoisotopic Mass: 185.96802684
• SMILES: c1c(c(cc(c1)O)C)Br
• Canonical SMILES: Oc1ccc(c(c1)C)Br
• InChI: InChI=1S/C7H7BrO/c1-5-4-6(9)2-3-7(5)8/h2-4,9H,1H3
• InChIKey: GPOQODYGMUTOQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methylphenol
• IUPAC Traditional name: phenol, 4-bromo-3-methyl-
• Synonyms: 4-Bromo-m-cresol; 4-Bromo-3-methylphenol; 4-Bromo-3-methylphenol; 4-Bromo-3-methyl-phenol; 4-溴间甲酚; 4-溴-3-甲基苯酚

Database IDs

• CAS Number: 14472-14-1
• EC Number: 238-464-3
• MDL Number: MFCD00079723
• Beilstein Number: 1859122
• PubChem SID: 160978774; 24867629
• PubChem CID: 72857

CALCULATED PROPERTIES

• Acid pKa: 9.226285
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9517734
• LogD (pH = 7.4): 2.945461
• Log P: 2.9518545
• Molar Refractivity: 40.7029 cm^3
• Polarizability: 15.5181 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57-61°C; 59-61 °C(lit.); 59-61°C; 60 - 61°C
• Boiling Point: 142-145 °C/23 mmHg(lit.); 142-145°C/23mm; 142-145°C/23mm
• Hydrophobicity(logP): 3.134

Safety Information

• Storage Warning: IRRITANT; Irritant
• 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; 26-36/37
• 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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 98%; 99%
• Linear Formula: BrC6H3(CH3)OH

DETAILS

Sigma Aldrich - 440884

Packaging
5 g in glass bottle