2,5-dimethylbenzene-1,3-diol

• ChemBase ID: 60108
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: c1(cc(cc(c1C)O)C)O
• Canonical SMILES: Cc1cc(O)c(c(c1)O)C
• InChI: InChI=1S/C8H10O2/c1-5-3-7(9)6(2)8(10)4-5/h3-4,9-10H,1-2H3
• InChIKey: GHVHDYYKJYXFGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethylbenzene-1,3-diol
• IUPAC Traditional name: 2,5-dimethyl-1,3-benzenediol
• Synonyms: 2,5-Dimethylbenzene-1,3-diol; 2,5-Dimethylresorcinol; 2,5-二甲基间苯二酚

Database IDs

• CAS Number: 488-87-9
• EC Number: 207-688-3
• MDL Number: MFCD00134473
• PubChem SID: 162025849; 24863551
• PubChem CID: 68103

CALCULATED PROPERTIES

• Acid pKa: 9.783228
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3929355
• LogD (pH = 7.4): 2.3911743
• Log P: 2.392958
• Molar Refractivity: 40.1022 cm^3
• Polarizability: 15.065068 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-162 °C(lit.)
• Boiling Point: 277 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20/21/22-34
• Safety Statements: 26-27-28-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332
• GHS Precautionary statements: P280-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 P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 95%
• Linear Formula: (CH3)2C6H2-1,3-(OH)2

DETAILS

Sigma Aldrich - 378275

Packaging
1 g in glass bottle