2,4,5-trimethylphenol

• ChemBase ID: 297495
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: Cc1cc(c(cc1C)O)C
• Canonical SMILES: Cc1cc(O)c(cc1C)C
• InChI: InChI=1S/C9H12O/c1-6-4-8(3)9(10)5-7(6)2/h4-5,10H,1-3H3
• InChIKey: VXSCPERJHPWROZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,5-trimethylphenol
• IUPAC Traditional name: 2,4,5-trimethylphenol
• Synonyms: 2,4,5-Trimethylphenol; 2,4,5-三甲基苯酚

Database IDs

• CAS Number: 496-78-6
• EC Number: 207-832-5
• MDL Number: MFCD00020050
• PubChem SID: 180683026
• PubChem CID: 10335

CALCULATED PROPERTIES

• Acid pKa: 10.79756
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2099426
• LogD (pH = 7.4): 3.2097716
• Log P: 3.2099447
• Molar Refractivity: 43.1625 cm^3
• Polarizability: 16.23694 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72°C
• Boiling Point: 232°C

Safety Information

• RTECS: SN2815000
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2430
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P305+P351+P338-P309-P310

Product Information

• Purity: 99%