cyclopropanecarbonitrile

• ChemBase ID: 74407
• Molecular Formular: C4H5N
• Molecular Mass: 67.0892
• Monoisotopic Mass: 67.04219917
• SMILES: N#CC1CC1
• Canonical SMILES: N#CC1CC1
• InChI: InChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2
• InChIKey: AUQDITHEDVOTCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropanecarbonitrile
• IUPAC Traditional name: cyclopropanecarbonitrile
• Synonyms: Cyclopropanenitrile; Cyclopropylcarbonitrile; Cyclopropylnitrile; NSC 60191; Cyclopropanecarbonitrile; Cyclopropyl cyanide; Cyclopropanecarbonitrile; Cyanocyclopropane; Cyclopropane cyanide; Cyclopropanecarbonitrile 98%; 环丙烷甲腈; 氰基环丙烷; 环丙腈; 环丙基腈

Database IDs

• CAS Number: 5500-21-0
• EC Number: 226-836-8
• MDL Number: MFCD00001269
• Beilstein Number: 635790
• PubChem SID: 24892373; 162039326; 24858013
• PubChem CID: 79637

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.6143994
• LogD (pH = 7.4): 0.6143994
• Log P: 0.6143994
• Molar Refractivity: 19.0222 cm^3
• Polarizability: 7.211015 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 133-135°C; 134-135°C; 135 °C(lit.)
• Flash Point: 104 °F; 32°C; 32°C(89°F); 40 °C
• Density: 0.905; 0.911 g/mL at 25 °C(lit.)
• Refractive Index: 1.4210; n20/D 1.420; n20/D 1.421(lit.)

Safety Information

• Storage Warning: Flammable/Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: 3275; UN3275
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 10-23/24/25; 10-23/24/25-36/37/38
• Safety Statements: 23-26-36/37-45; 36/37-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H315-H319-H331-H335; H300-H310-H330-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P304+P340-P320-P330-P361-P405-P501A; P261-P280-P301 + P310-P305 + P351 + P338-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 3275 6.1/PG 2

Product Information

• Purity: ≥97.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: C3H5CN

DETAILS

Sigma Aldrich - C117609

Packaging
5 g in glass bottle

Toronto Research Chemicals - C988590

Cyclopropanecarbonitrile is a cyano substituted cycloalkane. Cyclopropanecarbonitrile is an impurity of pazufloxacin mesylate (P211000).

REFERENCES

• Cai, Z. et al.: Xian. Yiqi, 3, 30 (2008)