acetonitrile; propan-2-ol

• ChemBase ID: 156009
• Molecular Formular: C5H11NO
• Molecular Mass: 101.14694
• Monoisotopic Mass: 101.08406398
• SMILES: CC#N.CC(C)O
• Canonical SMILES: CC(O)C.CC#N
• InChI: InChI=1S/C3H8O.C2H3N/c1-3(2)4;1-2-3/h3-4H,1-2H3;1H3
• InChIKey: FPWNQPQTICPCOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: acetonitrile; propan-2-ol
• IUPAC Traditional name: acetonitrile; isopropyl alcohol
• Synonyms: Acetonitrile - 2-propanol mixture; Mobile phase B for separation of amino acids on ABI® sequencers

Database IDs

• MDL Number: MFCD03453253
• PubChem SID: 162250147
• PubChem CID: 21921005

CALCULATED PROPERTIES

• Acid pKa: 17.262587
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.2548059
• LogD (pH = 7.4): 0.25480592
• Log P: 0.25480592
• Molar Refractivity: 17.4287 cm^3
• Polarizability: 6.874204 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 10 °C; 50 °F
• Density: 0.78 g/mL at 20 °C

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36
• Safety Statements: 16-26-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H319-H332
• GHS Precautionary statements: P210-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 2
• Storage Temperature: 2-8°C

Product Information

• Suitability: in accordance for sequence analysis test

DETAILS

Sigma Aldrich - 85278

Components
contains ~12% 2-propanol and ~88% acetonitrile
Legal Information
ABI PRISM is a registered trademark of Applera Corporation or its subsidiaries in the US and/or certain other countries