2,3-dimethylphenol

• ChemBase ID: 110694
• Molecular Formular: C8H10O
• Molecular Mass: 122.1644
• Monoisotopic Mass: 122.07316494
• SMILES: Cc1c(C)c(O)ccc1
• Canonical SMILES: Cc1c(C)cccc1O
• InChI: InChI=1S/C8H10O/c1-6-4-3-5-8(9)7(6)2/h3-5,9H,1-2H3
• InChIKey: QWBBPBRQALCEIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylphenol
• IUPAC Traditional name: 2,3-dimethylphenol; m-xylenol
• Synonyms: 2,3-Xylenol; 3-Hydroxyl-o-xylene; vic.-o-Xylenol; 2,3-Dimethylphenol; 2,3-DIMETHYLPHENOL; 2,3-二甲基苯酚; 3-羟基邻二甲苯; 连邻二甲苯酚; 2,3-二甲酚

Database IDs

• CAS Number: 526-75-0
• EC Number: 208-395-3
• MDL Number: MFCD00002227
• Beilstein Number: 1906267
• Merck Index: 1410082
• PubChem SID: 24867785; 24893527; 162096019
• PubChem CID: 10687

CALCULATED PROPERTIES

• Acid pKa: 10.481443
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6965187
• LogD (pH = 7.4): 2.6961653
• Log P: 2.6965232
• Molar Refractivity: 38.1213 cm^3
• Polarizability: 14.471624 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-73 °C(lit.); 70-73°C; 73°C
• Boiling Point: 217 °C(lit.); 217°C; 218°C
• Flash Point: 203 °F; 95 °C; 95°C(203°F)
• Vapor Density: 4.23 (vs air)

Safety Information

• RTECS: ZE5500000
• 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; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H314-H318-H411-H401; H301-H311-H314-H411
• GHS Precautionary statements: P260-P301+P310-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
• RID/ADR: UN 2261 6.1/PG 2

Product Information

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

DETAILS

MP Biomedicals - 05215954

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D174009

Packaging
100, 500 g in glass bottle

Sigma Aldrich - 36713

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