2-(butan-2-yl)phenol

• ChemBase ID: 107299
• Molecular Formular: C10H14O
• Molecular Mass: 150.21756
• Monoisotopic Mass: 150.10446507
• SMILES: CCC(C)c1ccccc1O
• Canonical SMILES: CCC(c1ccccc1O)C
• InChI: InChI=1S/C10H14O/c1-3-8(2)9-6-4-5-7-10(9)11/h4-8,11H,3H2,1-2H3
• InChIKey: NGFPWHGISWUQOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butan-2-yl)phenol
• IUPAC Traditional name: 2-sec-butylphenol
• Synonyms: o-sec-BUTYLPHENOL; 2-sec-Butylphenol; 2-仲-丁基苯酚; 2-仲丁基苯酚

Database IDs

• CAS Number: 89-72-5
• EC Number: 201-933-8
• MDL Number: MFCD00002225
• Beilstein Number: 1210026
• PubChem SID: 162093018; 24892163
• PubChem CID: 6984

CALCULATED PROPERTIES

• Acid pKa: 10.485471
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.359254
• LogD (pH = 7.4): 3.3589036
• Log P: 3.3592584
• Molar Refractivity: 46.8307 cm^3
• Polarizability: 18.242085 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 10-12°C; 12 °C(lit.)
• Boiling Point: 226-228 °C(lit.); 226-228°C
• Flash Point: 112 °C; 112°C(233°F); 233.6 °F
• Density: 0.982; 0.982 g/mL at 25 °C(lit.)
• Refractive Index: 1.5220; n20/D 1.522(lit.)
• Vapor Pressure: 0.03 mmHg ( 20 °C)

Safety Information

• RTECS: SJ8920000
• European Hazard Symbols: Corrosive (C); X; Harmful (Xn)
• UN Number: 3145; UN3145
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 20/21/22-34; 22-34; R:22-36
• Safety Statements: 26-27-28-36/37/39-45; 26-36/37/39-45; S:26-36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H314-H318; H302 + H312-H314-H330
• GHS Precautionary statements: P260-P280-P284-P305 + P351 + P338-P310; P260-P301+P310-P303+P361+P353-P305+P351+P338-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 3145 8/PG 2

Pharmacology Properties

• Gene Information: rat ... Ar(24208)

Product Information

• Purity: 98%
• Linear Formula: C2H5CH(CH3)C6H4OH

DETAILS

MP Biomedicals - 05203272

MP Biomedicals Rare Chemical collection

Sigma Aldrich - B99006

Packaging
100 g in glass bottle