5-tert-butylbenzene-1,2,3-triol

• ChemBase ID: 296003
• Molecular Formular: C10H14O3
• Molecular Mass: 182.21636
• Monoisotopic Mass: 182.09429431
• SMILES: CC(C)(C)c1cc(c(c(c1)O)O)O
• Canonical SMILES: Oc1c(O)cc(cc1O)C(C)(C)C
• InChI: InChI=1S/C10H14O3/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,1-3H3
• InChIKey: HCNISNCKPIVZDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butylbenzene-1,2,3-triol
• IUPAC Traditional name: 5-tert-butylbenzene-1,2,3-triol
• Synonyms: 5-tert-Butyl-1,2,3-trihydroxybenzene; 1-tert-Butyl-3,4,5-trihydroxybenzene; 5-tert-Butylpyrogallol; 5-叔丁基焦棓酚

Database IDs

• CAS Number: 20481-17-8
• MDL Number: MFCD00059613
• PubChem SID: 180681534
• PubChem CID: 597592

CALCULATED PROPERTIES

• Acid pKa: 9.116717
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.607502
• LogD (pH = 7.4): 2.5994017
• Log P: 2.6076062
• Molar Refractivity: 50.6666 cm^3
• Polarizability: 19.43611 Å^3
• Polar Surface Area: 60.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-136°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%