3-hydroxy(2H4)propanenitrile

• ChemBase ID: 134767
• Molecular Formular: C3H5NO
• Molecular Mass: 71.0779
• Monoisotopic Mass: 71.03711379
• SMILES: C(C#N)CO
• Canonical SMILES: OCCC#N
• InChI: InChI=1S/C3H5NO/c4-2-1-3-5/h5H,1,3H2
• InChIKey: WSGYTJNNHPZFKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy(^2H₄)propanenitrile
• IUPAC Traditional name: 3-hydroxy(^2H₄)propanenitrile
• Synonyms: 3-Hydroxypropionitrile-2,2,3,3-d4; 3-羟基丙腈-2,2,3,3-d4

Database IDs

• CAS Number: 122775-18-2
• MDL Number: MFCD00190465
• PubChem SID: 162229043
• PubChem CID: 12263232

CALCULATED PROPERTIES

• Acid pKa: 15.1908455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7456322
• LogD (pH = 7.4): -0.7456322
• Log P: -0.7456322
• Molar Refractivity: 18.0246 cm^3
• Polarizability: 6.7570677 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -46 °C
• Boiling Point: 228 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.041 g/mL at 25 °C
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 75.06 by atom % calculation
• Linear Formula: HOCD2CD2CN

DETAILS

Sigma Aldrich - 579165

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.