2-hydroxybutanenitrile

• ChemBase ID: 110068
• Molecular Formular: C4H7NO
• Molecular Mass: 85.10448
• Monoisotopic Mass: 85.05276385
• SMILES: CCC(O)C#N
• Canonical SMILES: CCC(C#N)O
• InChI: InChI=1S/C4H7NO/c1-2-4(6)3-5/h4,6H,2H2,1H3
• InChIKey: NHSSTOSZJANVEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxybutanenitrile
• IUPAC Traditional name: 2-hydroxybutanenitrile
• Synonyms: α-HYDROXYBUTYRONITRILE; Propionaldehyde cyanohydrin; 2-Hydroxybutyronitrile; 2-hydroxybutanenitrile; 丙醛氰醇; 2-羟基丁腈

Database IDs

• CAS Number: 4476-02-2
• EC Number: 224-753-1
• MDL Number: MFCD00042729
• Beilstein Number: 1699102
• PubChem SID: 162095763; 24887916
• PubChem CID: 20553

CALCULATED PROPERTIES

• Acid pKa: 12.557777
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.10864171
• LogD (pH = 7.4): 0.108638726
• Log P: 0.10864174
• Molar Refractivity: 22.3431 cm^3
• Polarizability: 8.581248 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96-98 °C/15 mmHg(lit.)
• Density: 0.962 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.414
• Hydrophobicity(logP): -0.321

Safety Information

• RTECS: EU0280000
• 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
• Safety Statements: 36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331
• GHS Precautionary statements: P261-P280-P301 + P310-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2810 6.1/PG 2

Product Information

• Purity: 95%
• Linear Formula: CH3CH2CH(OH)CN

DETAILS

MP Biomedicals - 05213614

MP Biomedicals Rare Chemical collection