2,3,5-trimethylbenzene-1,4-diol

• ChemBase ID: 111481
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: Cc1c(O)c(C)c(C)c(O)c1
• Canonical SMILES: Oc1cc(C)c(c(c1C)C)O
• InChI: InChI=1S/C9H12O2/c1-5-4-8(10)6(2)7(3)9(5)11/h4,10-11H,1-3H3
• InChIKey: AUFZRCJENRSRLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trimethylbenzene-1,4-diol
• IUPAC Traditional name: 2,3,5-trimethylbenzene-1,4-diol
• Synonyms: TRIMETHYLHYDROQUINONE; 1,4-Dihydroxy-2,3,5-trimethylbenzene; 3,6-Dihydroxypseudocumene; Trimethylhydroquinone; 3,6-Dihydroxypseudoquinone; 2,3,5-三甲基-1,4-苯二酚; 2,3,5-三甲基对苯二酚; 三甲基氢醌

Database IDs

• CAS Number: 700-13-0
• EC Number: 211-838-3
• MDL Number: MFCD00002346
• Beilstein Number: 1909183
• PubChem SID: 162103318; 24889675; 24900467
• PubChem CID: 12785

CALCULATED PROPERTIES

• Acid pKa: 10.365315
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9063735
• LogD (pH = 7.4): 2.9059114
• Log P: 2.9063792
• Molar Refractivity: 45.1434 cm^3
• Polarizability: 16.828938 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: methanol: soluble0.1 g/mL, clear
• Melting Point: 169-172 °C; 169-172 °C(lit.); 169-174°C
• Flash Point: 140°C(284°F); 191 °C; 375.8 °F

Safety Information

• RTECS: MX7820000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 3077; UN3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 20-37/38-41-43-50/53
• Safety Statements: 24-26-37/39-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H318-H332-H335-H410; H318-H315-H400-H410-H332-H317-H335
• GHS Precautionary statements: P261-P273-P280-P305 + P351 + P338-P501; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: ≥96.0% (HPLC); 97%; 98%
• Grade: purum
• Linear Formula: (CH3)3C6H-1,4-(OH)2

DETAILS

MP Biomedicals - 05219440

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T76503

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