2,3,6-trimethylphenol

• ChemBase ID: 112168
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: Cc1ccc(C)c(O)c1C
• Canonical SMILES: Cc1ccc(c(c1O)C)C
• InChI: InChI=1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3
• InChIKey: QQOMQLYQAXGHSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,6-trimethylphenol
• IUPAC Traditional name: 2,3,6-trimethylphenol
• Synonyms: 2,3,6-TRIMETHYL PHENOL; 2,3,6-TriMethylphenol; 2,3,6-Trimethylphenol; 2,3,6-三甲基苯酚

Database IDs

• CAS Number: 2416-94-6
• EC Number: 219-330-3
• MDL Number: MFCD00002229
• Beilstein Number: 2042207
• PubChem SID: 162097540; 24901955; 24900481; 24889689
• PubChem CID: 17016
• FEMA ID: 3963
• Flavis Number: 4.085

CALCULATED PROPERTIES

• Acid pKa: 10.81449
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2099426
• LogD (pH = 7.4): 3.2097783
• Log P: 3.2099447
• Molar Refractivity: 43.1625 cm^3
• Polarizability: 16.23839 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methanol: soluble0.1 g/mL, clear
• Melting Point: 59-62 °C; 59-62 °C(lit.); 59-62°C; 60°C
• Boiling Point: 215°C; 215°C
• Flash Point: 100 °C; 100°C(212°F); 212 °F
• Density: 0.940

Safety Information

• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 2430; UN2430
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34; 37/38-41
• Safety Statements: 20-26-36/37/39-45-60; 26-39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H318; H315-H318-H335
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2430 8/PG 3

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; ≥97.0% (GC); 95%; 97%
• Grade: purum
• Linear Formula: (CH3)3C6H2OH

DETAILS

MP Biomedicals - 05222803

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T78700

Packaging
25, 500 g in glass bottle