3,4-dimethylphenol

• ChemBase ID: 3678
• Molecular Formular: C8H10O
• Molecular Mass: 122.1644
• Monoisotopic Mass: 122.07316494
• SMILES: Cc1ccc(O)cc1C
• Canonical SMILES: Oc1ccc(c(c1)C)C
• InChI: InChI=1S/C8H10O/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3
• InChIKey: YCOXTKKNXUZSKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethylphenol
• IUPAC Traditional name: 3,4-dimethylphenol
• Synonyms: 3,4-Dimethylphenol; 3,4-Xylenol; 4-Hydroxy-o-xylene; 3,4-Dimethylphenol; 3,4-Dimethylphenol; 3,4-Xylenol; 3,4-二甲基苯酚; 4-羟基邻二甲苯; 3,4-二甲酚; 3,4-二甲酚; 3,4-二甲苯酚

Database IDs

• CAS Number: 95-65-8
• EC Number: 202-439-5
• MDL Number: MFCD00002304
• Beilstein Number: 1099267
• Merck Index: 1410082
• PubChem SID: 46508199; 24862397; 24901802; 24893534; 24865872; 160967116
• PubChem CID: 7249
• FEMA ID: 3596
• Council of Europe Number: 11262
• Flavis Number: 4.048

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.465357
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6965187
• LogD (pH = 7.4): 2.6961517
• Log P: 2.6965232
• Molar Refractivity: 38.1213 cm^3
• Polarizability: 14.470165 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.41
• LOG S: -1.35
• Solubility (Water): 5.45e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 63-65 °C; 63-66 °C; 65-68 °C; 65-68°C
• Boiling Point: 227 °C(lit.); 227°C
• Flash Point: 110 °C; 230 °F
• Density: 1.138

Safety Information

• RTECS: ZE6300000
• 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
• Safety Statements: 26-36/37/39-45-61
• TSCA Listed: 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
• Storage Temperature: 2-8°C

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥98.0% (GC); 95+%; 98%; 98+%
• Grade: NI; PESTANAL®, analytical standard; purum
• Linear Formula: (CH3)2C6H3OH

DETAILS

DrugBank - DB04052

Drug information: experimental

Sigma Aldrich - D175404

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

Sigma Aldrich - W359602

Packaging
1 kg in poly bottle
1 sample in glass bottle
250 g in poly bottle
5 kg in poly drum

Sigma Aldrich - 36716

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