2,3-dimethylbenzene-1,4-diol

• ChemBase ID: 87283
• Molecular Formular: C8H10O2
• Molecular Mass: 138.1638
• Monoisotopic Mass: 138.06807956
• SMILES: Oc1c(c(c(cc1)O)C)C
• Canonical SMILES: Cc1c(O)ccc(c1C)O
• InChI: InChI=1S/C8H10O2/c1-5-6(2)8(10)4-3-7(5)9/h3-4,9-10H,1-2H3
• InChIKey: BXJGUBZTZWCMEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylbenzene-1,4-diol
• IUPAC Traditional name: 1,4-benzenediol, 2,3-dimethyl-
• Synonyms: 1,4-Dihydroxy-2,3-dimethylbenzene; 2,3-dimethylbenzene-1,4-diol; 2,3-Dimethylhydroquinone; 2,3-Dimethylhydroquinone; 2,3-二甲基氢醌

Database IDs

• CAS Number: 608-43-5
• MDL Number: MFCD00009997
• Beilstein Number: 636976
• PubChem SID: 162074394; 24857938
• PubChem CID: 69100

CALCULATED PROPERTIES

• Acid pKa: 10.159655
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3929484
• LogD (pH = 7.4): 2.392207
• Log P: 2.392958
• Molar Refractivity: 40.1022 cm^3
• Polarizability: 15.064464 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223°C; 223-225 °C(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95+%; 97%
• Linear Formula: (CH3)2C6H2-1,4-(OH)2

DETAILS

Sigma Aldrich - 300756

Packaging
5, 25 g in glass bottle