3-methylbutan-1-ol; phenol; trichloromethane

• ChemBase ID: 153097
• Molecular Formular: C12H19Cl3O2
• Molecular Mass: 301.63706
• Monoisotopic Mass: 300.04506289
• SMILES: CC(C)CCO.c1ccc(cc1)O.C(Cl)(Cl)Cl
• Canonical SMILES: Oc1ccccc1.ClC(Cl)Cl.OCCC(C)C
• InChI: InChI=1S/C6H6O.C5H12O.CHCl3/c7-6-4-2-1-3-5-6;1-5(2)3-4-6;2-1(3)4/h1-5,7H;5-6H,3-4H2,1-2H3;1H
• InChIKey: ZYWFEOZQIUMEGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutan-1-ol; phenol; trichloromethane
• IUPAC Traditional name: chloroform; isoamyl alcohol; phenol
• Synonyms: Phenol - chloroform - isoamyl alcohol mixture; 苯酚 - 氯仿 - 异戊醇混合物

Database IDs

• CAS Number: 136112-00-0
• MDL Number: MFCD00133763
• PubChem SID: 162247237
• PubChem CID: 66587205

CALCULATED PROPERTIES

• Acid pKa: 10.01615
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6696674
• LogD (pH = 7.4): 1.6686368
• Log P: 1.6696805
• Molar Refractivity: 28.0389 cm^3
• Polarizability: 10.938309 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 174.2 °F; 79 °C
• Density: 1.12 g/mL at 20 °C; 1.28 g/mL at 20 °C; 1.29 g/mL at 20 °C
• Absorption Wavelength: λ: 330 nm Amax: 0.2; λ: 405 nm Amax: 0.1; λ: 510 nm Amax: 0.1
• pH: 4-5(H2O-phase, after extraction with H2O, 1:1); 7.7-8.3(H2O-phase, after extraction with H2O, 1:1)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 23/24/25-34-40-48/20/21/22-68
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H314-H330-H341-H351-H373; H301-H312-H314-H330-H341-H351-H373
• GHS Precautionary statements: P260-P280-P284-P301 + P310-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Grade: for molecular biology
• Impurities: DNases, none detected; phosphatases, none detected; proteases, none detected; RNases, none detected
• λ: neat
• Product Line: BioUltra
• abs.: absorption/360 nm cut-off

DETAILS

Sigma Aldrich - 77618

Other Notes
Large- and small-scale phenol extractions1
Physical form
mixture of phenol; chloroform; isoamyl alcohol in the ratio of 49.5:49.5:1 (v/v/v); saturated with 100 mM TRIS pH 8.0; contains ~0.1% 8-hydroxyquinoline

Sigma Aldrich - 77617

Other Notes
In the extraction of DNA for the generation of DNA minisatellite fingerprints1
Physical form
mixture of phenol; chloroform; isoamyl alcohol in the ratio of 25:24:1 (v/v/v); saturated with 100 mM TRIS pH 8.0; contains ~0.1% 8-hydroxyquinoline

Sigma Aldrich - 77619

Physical form
mixture of phenol; chloroform; isoamyl alcohol in the ratio of 125:24:1 (v/v/v); saturated with 2 M NaOAc pH 4