3,4,5-trimethylphenol

• ChemBase ID: 150885
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: Cc1cc(cc(c1C)C)O
• Canonical SMILES: Oc1cc(C)c(c(c1)C)C
• InChI: InChI=1S/C9H12O/c1-6-4-9(10)5-7(2)8(6)3/h4-5,10H,1-3H3
• InChIKey: FDQQNNZKEJIHMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethylphenol
• IUPAC Traditional name: 3,4,5-trimethylphenol
• Synonyms: 3,4,5-Trimethylphenol; 3,4,5-三甲基苯酚

Database IDs

• CAS Number: 527-54-8
• EC Number: 208-418-7
• MDL Number: MFCD00002305
• Beilstein Number: 1907246
• PubChem SID: 162245045; 24889691; 24859957
• PubChem CID: 10696

CALCULATED PROPERTIES

• Acid pKa: 10.573295
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.209941
• LogD (pH = 7.4): 3.2096548
• Log P: 3.2099447
• Molar Refractivity: 43.1625 cm^3
• Polarizability: 16.236408 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-108°C; 94-98 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2430; UN2430
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34
• Safety Statements: 26-28-36/37/39-45; 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2430 8/PG 3

Product Information

• Purity: ≥95.0% (GC); 97%
• Grade: purum
• Linear Formula: (CH3)3C6H2OH

DETAILS

Sigma Aldrich - 331384

Packaging
5 g in glass bottle