3,5-dimethylphenol

• ChemBase ID: 108900
• Molecular Formular: C8H10O
• Molecular Mass: 122.1644
• Monoisotopic Mass: 122.07316494
• SMILES: Cc1cc(O)cc(C)c1
• Canonical SMILES: Cc1cc(C)cc(c1)O
• InChI: InChI=1S/C8H10O/c1-6-3-7(2)5-8(9)4-6/h3-5,9H,1-2H3
• InChIKey: TUAMRELNJMMDMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylphenol
• IUPAC Traditional name: 3,5-dimethylphenol
• Synonyms: 3,5-DIMETHYLPHENOL; 5-Hydroxy-m-xylene; sym.-m-Xylenol; 3,5-Dimethylphenol; 3,5-Xylenol; 5-羟基间二甲苯; 对称间二甲苯酚; 3,5-二甲基苯酚

Database IDs

• CAS Number: 108-68-9
• EC Number: 203-606-5
• MDL Number: MFCD00002307
• Beilstein Number: 774117
• Merck Index: 1410082
• PubChem SID: 24867822; 24848632; 24862399; 162096121
• PubChem CID: 7948

CALCULATED PROPERTIES

• Acid pKa: 10.252546
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6965156
• LogD (pH = 7.4): 2.6959171
• Log P: 2.6965232
• Molar Refractivity: 38.1213 cm^3
• Polarizability: 14.470938 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61-64 °C; 61-64 °C(lit.); 61-65°C; 63.3°C; 65-66 °C
• Boiling Point: 221.7°C; 222 °C(lit.); 222°C
• Flash Point: 109°C(228°F)
• Density: 1.12

Safety Information

• RTECS: ZE6475000
• European Hazard Symbols: Toxic (T)
• UN Number: 2261; UN2261
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 24/25-34; R:24/25-34
• Safety Statements: 1/2-26-28-36/37/39-45; 26-28-36/37/39-45; S:26-28-45-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A; P280-P301 + P310-P305 + P351 + P338-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 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

Product Information

• Purity: ≥98.0% (GC); ≥99%; 98%; 98+%
• Grade: analytical standard; PESTANAL®, analytical standard; purum
• Packaging: ampule of 1000 mg
• Linear Formula: (CH3)2C6H3OH

DETAILS

MP Biomedicals - 05209158

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 144134

Packaging
100 g in poly bottle
5 g in glass bottle

Sigma Aldrich - D175706

Packaging
100, 500 g in glass bottle

Sigma Aldrich - 36717

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

REFERENCES

• Reaction of 3 moles of the phenol with sodium borohydride produces the tris(aryloxy) borohydride, a reducing agent of enhanced selectivity which will reduce aldehydes in the presence of ketones: Chem. Lett., 461 (1981).