2,4-dimethylphenol

• ChemBase ID: 109886
• Molecular Formular: C8H10O
• Molecular Mass: 122.1644
• Monoisotopic Mass: 122.07316494
• SMILES: Cc1ccc(O)c(C)c1
• Canonical SMILES: Cc1ccc(c(c1)C)O
• InChI: InChI=1S/C8H10O/c1-6-3-4-8(9)7(2)5-6/h3-5,9H,1-2H3
• InChIKey: KUFFULVDNCHOFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylphenol
• IUPAC Traditional name: gallex
• Synonyms: 2,4-DIMETHYLPHENOL; 4-Hydroxy-m-xylene; asym.-m-Xylenol; 2,4-Dimethylphenol; 2,4-Dimethylphenol; 2,4-Xylenol; 2,4-Xylenol; 4-羟基间二甲苯; 不对称间二甲苯酚; 2,4-二甲基苯酚; 2,4-二甲基苯酚; 2,4-二甲苯酚

Database IDs

• CAS Number: 105-67-9
• EC Number: 203-321-6
• MDL Number: MFCD00002233
• Beilstein Number: 636244
• Merck Index: 1410082
• PubChem SID: 24893529; 24872057; 24902027; 24862608; 162096323
• PubChem CID: 7771
• Flavis Number: 4.066

CALCULATED PROPERTIES

• Acid pKa: 10.714242
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6965206
• LogD (pH = 7.4): 2.6963139
• Log P: 2.6965232
• Molar Refractivity: 38.1213 cm^3
• Polarizability: 14.471068 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 21-23°C; 22-23 °C(lit.); 27°C
• Boiling Point: 210°C; 210-212°C; 211-212 °C(lit.)
• Flash Point: 201.2 °F; 94 °C; 94°C(201°F)
• Density: 1.011 g/mL at 25 °C(lit.); 1.018; 1.027 g/ml
• Refractive Index: 1.5400; n20/D 1.538(lit.); n20/D 1.540
• Vapor Pressure: 0.1 mmHg ( 25 °C)

Safety Information

• RTECS: ZE5600000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2261; UN2261
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 24/25-34-51/53; R:24/25-34-51/53
• Safety Statements: 26-36/37/39-45-61; S:26-45-61-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H411; H314-H318-H312-H303-H401-H411
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P273-P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2261 6.1/PG 2

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97.0% (GC); ≥98%; 90%; 98%
• Grade: analytical standard; PESTANAL®, analytical standard; purum; technical grade
• Packaging: ampule of 500 mg
• Impurities: ≤3% 2,5-dimethylphenol
• Linear Formula: (CH3)2C6H3OH

DETAILS

MP Biomedicals - 05212897

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W506206

Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum

Sigma Aldrich - D174203

Packaging
25, 100 mL in glass bottle

Sigma Aldrich - 36607

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