2-tert-butylbenzene-1,4-diol

• ChemBase ID: 5363
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: CC(C)(C)c1cc(O)ccc1O
• Canonical SMILES: Oc1ccc(c(c1)C(C)(C)C)O
• InChI: InChI=1S/C10H14O2/c1-10(2,3)8-6-7(11)4-5-9(8)12/h4-6,11-12H,1-3H3
• InChIKey: BGNXCDMCOKJUMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butylbenzene-1,4-diol
• IUPAC Traditional name: tert-butylhydroquinone
• Synonyms: tert-Butylhydroquinone; tert-Butylhydroquinone; 2-tert-butylbenzene-1,4-diol; TBHQ(i); 叔丁基氢醌; 叔丁基对苯二酚

Database IDs

• CAS Number: 1948-33-0
• EC Number: 217-752-2
• MDL Number: MFCD00002344
• Beilstein Number: 637923
• PubChem SID: 160968792; 24847122; 99444197
• PubChem CID: 16043
• CHEMBL: 242080
• Chemspider ID: 15235
• DrugBank ID: DB07726
• Wikipedia Title: Tert-Butylhydroquinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.941626
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9111557
• LogD (pH = 7.4): 2.909932
• Log P: 2.9111714
• Molar Refractivity: 48.6857 cm^3
• Polarizability: 18.821518 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.61
• LOG S: -1.78
• Solubility (Water): 2.75e+00 g/l

PROPERTIES

Physical Property

• Solubility: Slightly Soluble in water
• Apperance: Tan powder
• Melting Point: 126-129°C; 126-130 °C; 127 - 129°C; 127 - 129°C; 127-129 °C(lit.)
• Boiling Point: 273°C; 295°C
• Flash Point: 171 °C; 171 °C; 171°C(339°F); 339.8 °F
• Auto Ignition Point: 855 °F
• Density: 1.050; 1.050 g/mL
• Hydrophobicity(logP): 2.534
• pKa: 10.80±0.18

Safety Information

• RTECS: MX4375000
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 22-36/37/38; 22-36/37/38-50/53; R22
• Safety Statements: 26-36; 26-36/37-60-61; S26 S27 S28
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS09
• GHS Signal Word: Warning
• Main Hazard: Harmful
• GHS Hazard statements: H301-H315-H319-H335-H400-H410; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (HPLC); 95%; 97%
• Grade: purum
• Linear Formula: (CH3)3CC6H3-1,4-(OH)2

DETAILS

DrugBank - DB07726

Drug information: experimental

Sigma Aldrich - 112941

Frequently Asked Questions
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Packaging
100, 500 g in poly bottle
5 g in glass bottle