2,3,5-trimethylphenol

• ChemBase ID: 106128
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: Cc1cc(C)c(C)c(O)c1
• Canonical SMILES: Cc1cc(C)c(c(c1)O)C
• InChI: InChI=1S/C9H12O/c1-6-4-7(2)8(3)9(10)5-6/h4-5,10H,1-3H3
• InChIKey: OGRAOKJKVGDSFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trimethylphenol
• IUPAC Traditional name: 2,3,5-trimethylphenol
• Synonyms: Isopseudocumenol; 2,3,5-Trimethylphenol; 6-HYDROXYPSEUDOCUMENE; 2,3,5-TRIMETHYLPHENOL; 2,3,5-三甲酚; 2,3,5-三甲基苯酚

Database IDs

• CAS Number: 697-82-5
• EC Number: 211-806-9
• MDL Number: MFCD00002228
• Beilstein Number: 2042210
• PubChem SID: 24861102; 24900480; 24889688; 162094231
• PubChem CID: 12769

CALCULATED PROPERTIES

• Acid pKa: 10.5744505
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.209941
• LogD (pH = 7.4): 3.2096558
• Log P: 3.2099447
• Molar Refractivity: 43.1625 cm^3
• Polarizability: 16.237576 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 95°C; 92-94 °C; 92-95 °C(lit.); 92-95°C
• Boiling Point: 230-231 °C(lit.); 230-231°C
• Vapor Pressure: 9.75 mmHg ( 60 °C)
• Hydrophobicity(logP): 2.872

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: 26-36/37/39-45
• 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: ≥98.0% (GC); 95%; 95+%; 97%; 98+%; 99%
• Grade: PESTANAL®, analytical standard; purum
• Linear Formula: (CH3)3C6H2OH

DETAILS

MP Biomedicals - 05208577

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02199248

White crystaline or powder

Sigma Aldrich - T78603

Packaging
5, 100, 500 g in glass bottle

Sigma Aldrich - 34308

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH