2-cyclopropylacetonitrile

• ChemBase ID: 9947
• Molecular Formular: C5H7N
• Molecular Mass: 81.11578
• Monoisotopic Mass: 81.05784923
• SMILES: N#CCC1CC1
• Canonical SMILES: N#CCC1CC1
• InChI: InChI=1S/C5H7N/c6-4-3-5-1-2-5/h5H,1-3H2
• InChIKey: FAUQRRGKJKMEIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropylacetonitrile
• IUPAC Traditional name: 2-cyclopropylacetonitrile
• Synonyms: Cyclopropylacetonitrile; 2-cyclopropylacetonitrile; Cyclopropylacetonitrile; 环丙基乙腈

Database IDs

• CAS Number: 6542-60-5
• MDL Number: MFCD00041523
• Beilstein Number: 2036964
• PubChem SID: 160973254; 24873865
• PubChem CID: 643447

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.80300087
• LogD (pH = 7.4): 0.80300087
• Log P: 0.80300087
• Molar Refractivity: 23.5973 cm^3
• Polarizability: 9.050953 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 142-144 °C(lit.); 142-144°C; 142-144°C
• Flash Point: 109.4 °F; 43 °C; 43°C(109°F)
• Density: 0.878 g/mL at 25 °C(lit.); 0.890
• Refractive Index: 1.4245; n20/D 1.4235(lit.)
• Hydrophobicity(logP): 0.579

Safety Information

• Storage Warning: LACHRYMATOR, TOXIC, FLAMMABLE
• European Hazard Symbols: Toxic (T)
• UN Number: 1993; UN3275
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 3; II
• Risk Statements: 10; 10-23/24/25-68
• Safety Statements: 23-36/37-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H226; H300-H311-H331-H226-H341
• GHS Precautionary statements: P260-P280H-P309-P310-P501A
• 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 3

Product Information

• Purity: 95%; 96%; 97%
• Linear Formula: C3H5CH2CN

DETAILS

Sigma Aldrich - 516112

Packaging
5 g in glass bottle