3,5-di-tert-butylbenzene-1,2-diol

• ChemBase ID: 79606
• Molecular Formular: C14H22O2
• Molecular Mass: 222.32328
• Monoisotopic Mass: 222.16197994
• SMILES: Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)O
• Canonical SMILES: Oc1cc(cc(c1O)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C14H22O2/c1-13(2,3)9-7-10(14(4,5)6)12(16)11(15)8-9/h7-8,15-16H,1-6H3
• InChIKey: PJZLSMMERMMQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-di-tert-butylbenzene-1,2-diol
• IUPAC Traditional name: 3,5-di-tert-butylbenzene-1,2-diol
• Synonyms: 3,5-Di-tert-butylcatechol; 1,2-Dihydroxy-3,5-di(tert-butyl)benzene; 3,5-Di(tert-butyl)catechol; 3,5-Di(tert-butyl)benzene-1,2-diol; 3,5-DI-tert-BUTYLCATECHOL; 3,5-二叔丁基儿茶酚

Database IDs

• CAS Number: 1020-31-1
• EC Number: 213-816-9
• MDL Number: MFCD00008819
• Beilstein Number: 1370212
• PubChem SID: 162044369; 24893886
• PubChem CID: 66099

CALCULATED PROPERTIES

• Acid pKa: 9.6917
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.4562
• LogD (pH = 7.4): 4.4540286
• Log P: 4.456228
• Molar Refractivity: 67.3516 cm^3
• Polarizability: 26.117836 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95-100 °C(lit.); 95-100°C

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: 98%
• Linear Formula: [(CH3)3C]2C6H2-1,2-(OH)2

DETAILS

MP Biomedicals - 05205134

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D45800

Packaging
25 g in poly bottle