3-tert-butylphenol

• ChemBase ID: 149745
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: CC(C)(C)c1cccc(c1)O
• Canonical SMILES: Oc1cccc(c1)C(C)(C)C
• InChI: InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3
• InChIKey: CYEKUDPFXBLGHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-tert-butylphenol
• IUPAC Traditional name: 3-tert-butylphenol
• Synonyms: 3-tert-Butylphenol; 3-tert-Butylphenol; 3-叔丁基苯酚; 3-叔-丁基苯酚

Database IDs

• CAS Number: 585-34-2
• EC Number: 209-553-4
• MDL Number: MFCD00002300
• PubChem SID: 162243907; 24847608
• PubChem CID: 11450

CALCULATED PROPERTIES

• Acid pKa: 10.064575
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.214725
• LogD (pH = 7.4): 3.213803
• Log P: 3.2147367
• Molar Refractivity: 46.7048 cm^3
• Polarizability: 18.24052 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-46 °C(lit.); 44-46°C
• Boiling Point: 125-130 °C/20 mmHg(lit.); 125-130°C/20mm
• Flash Point: 108°C(228°F); 109 °C; 228.2 °F
• Hydrophobicity(logP): 3.301

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2430; UN2430
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60; 26-27-28-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2430 8/PG 3

Pharmacology Properties

• Gene Information: mouse ... Esr1(13982)

Product Information

• Purity: 95%; 99%
• Linear Formula: (CH3)3CC6H4OH

DETAILS

Sigma Aldrich - 124281

Other Notes
Contains 4-tert-butylphenol
Packaging
1, 5 g in glass bottle