2,5-dimethylphenol

• ChemBase ID: 69017
• Molecular Formular: C8H10O
• Molecular Mass: 122.1644
• Monoisotopic Mass: 122.07316494
• SMILES: c1(c(ccc(c1)C)C)O
• Canonical SMILES: Cc1ccc(c(c1)O)C
• InChI: InChI=1S/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3
• InChIKey: NKTOLZVEWDHZMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylphenol
• IUPAC Traditional name: 2,5-dimethylphenol
• Synonyms: 2,5-Xylenol; 2,5-Dimethylphenol; 2-Hydroxy-p-xylene; p-Xylenol; 2,5-Dimethylphenol; 2,5-Xylenol; 2,5-Dimethylphenol; 2-羟基-对二甲苯; 对二甲苯酚; 2,5-二甲基苯酚; 2,5-二甲基苯酚; 2,5-二甲苯酚

Database IDs

• CAS Number: 95-87-4
• EC Number: 202-461-5
• MDL Number: MFCD00002237
• Beilstein Number: 1099260
• Merck Index: 1410082
• PubChem SID: 162034746; 24893530; 24862394; 24901801; 24867798
• PubChem CID: 7267
• FEMA ID: 3595
• Council of Europe Number: 537
• Flavis Number: 4.019

CALCULATED PROPERTIES

• Acid pKa: 10.467319
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6965187
• LogD (pH = 7.4): 2.6961534
• Log P: 2.6965232
• Molar Refractivity: 38.1213 cm^3
• Polarizability: 14.471381 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: slightly brown
• Melting Point: 71-74 °C; 72-75 °C; 74-78°C; 75-77 °C
• Boiling Point: 211-213°C; 212 °C(lit.)
• Flash Point: 95°C(203°F)
• Density: 0.971; 0.971 g/mL at 25 °C(lit.)
• Organoleptic: medicinal; sweet

Safety Information

• Storage Warning: IRRITANT
• RTECS: ZE5775000
• 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: false; 是
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H411; H310-H302-H314-H318-H411-H401
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P273-P280-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P2 (EN 143) respirator cartridges, type P3 (EN 143) respirator cartridges; 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 2261 6.1/PG 2

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97.0% (GC); ≥99%; 95+%; 97%; 98%
• Grade: analytical standard; Halal; Kosher; NI; PESTANAL®, analytical standard; purum
• Packaging: ampule of 1000 mg
• Linear Formula: (CH3)2C6H3OH

DETAILS

MP Biomedicals - 05205722

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D174602

Packaging
100 g in poly bottle
5 g in glass bottle
500 g in glass bottle

Sigma Aldrich - W359505

Packaging
1 kg in poly bottle
1 sample in glass bottle
250 g in glass bottle
5, 10, 25 kg in fiber drum

Sigma Aldrich - 36714

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