2-tert-butylphenol

• ChemBase ID: 150198
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: CC(C)(C)c1ccccc1O
• Canonical SMILES: Oc1ccccc1C(C)(C)C
• InChI: InChI=1S/C10H14O/c1-10(2,3)8-6-4-5-7-9(8)11/h4-7,11H,1-3H3
• InChIKey: WJQOZHYUIDYNHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-tert-butylphenol
• IUPAC Traditional name: 2-tert-butylphenol
• Synonyms: 2-(tert-Butyl)phenol; 2-tert-Butylphenol; 2-叔-丁基苯酚; 2-叔丁基苯酚

Database IDs

• CAS Number: 88-18-6
• EC Number: 201-807-2
• MDL Number: MFCD00002223
• Beilstein Number: 1907120
• PubChem SID: 24892164; 162244359
• PubChem CID: 6923

CALCULATED PROPERTIES

• Acid pKa: 10.637326
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2147336
• LogD (pH = 7.4): 3.2144868
• Log P: 3.2147367
• Molar Refractivity: 46.7048 cm^3
• Polarizability: 18.241425 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -7 °C(lit.); -7°C
• Boiling Point: 223-224°C; 224 °C(lit.)
• Flash Point: 102°C(215°F); 113 °C; 235.4 °F
• Density: 0.978 g/mL at 25 °C(lit.); 0.980
• Refractive Index: 1.5230; n20/D 1.523(lit.)
• Vapor Pressure: 0.05 mmHg ( 20 °C)

Safety Information

• RTECS: SJ8921000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2922; UN2922
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2; III
• Risk Statements: 21/22-23-34; 21/22-23-34-51/53
• Safety Statements: 26-36/37/39-45; 9-20-23-26-36/37/39-45-57
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H311-H314-H330-H400; H331-H302-H312-H314-H318-H411-H401
• GHS Precautionary statements: P260-P273-P280-P284-P305 + P351 + P338-P310; P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2922 8/PG 2

Pharmacology Properties

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

Product Information

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

DETAILS

Sigma Aldrich - B99405

Packaging
50, 500 mL in glass bottle