cyclopentanecarbonitrile

• ChemBase ID: 149301
• Molecular Formular: C6H9N
• Molecular Mass: 95.14236
• Monoisotopic Mass: 95.07349929
• SMILES: C1CCC(C1)C#N
• Canonical SMILES: N#CC1CCCC1
• InChI: InChI=1S/C6H9N/c7-5-6-3-1-2-4-6/h6H,1-4H2
• InChIKey: SVPZJHKVRMRREG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopentanecarbonitrile
• IUPAC Traditional name: cyclopentanecarbonitrile
• Synonyms: Cyanocyclopentane; Cyclopentyl cyanide; Cyclopentanecarbonitrile; cyclopentanecarbonitrile; Cyclopentanecarbonitrile; 1-Cyanocyclopentane; Cyclopentanenitrile; Cyclopentyl Nitrile; Cyanocyclopentane; 氰基环戊烷; 环戊烷甲腈; 环戊腈

Database IDs

• CAS Number: 4254-02-8
• EC Number: 224-229-2
• MDL Number: MFCD00013741
• Beilstein Number: 1098717
• PubChem SID: 24857901; 162243469; 24862658
• PubChem CID: 77935

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.5035367
• LogD (pH = 7.4): 1.5035367
• Log P: 1.5035367
• Molar Refractivity: 28.2242 cm^3
• Polarizability: 10.893077 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -76 °C(lit.); -76°C; -77 - -76°C
• Boiling Point: 67-68 °C/10 mmHg(lit.); 67-68°C/10mm
• Flash Point: 132.8 °F; 56 °C; 56°C(133°F)
• Density: 0.912; 0.912 g/mL at 25 °C(lit.)
• Refractive Index: 1.4410; n20/D 1.441(lit.); n20/D 1.442
• Hydrophobicity(logP): 1.078

Safety Information

• European Hazard Symbols: Toxic (T); X
• UN Number: 1992; UN1992
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 25-36/37/38
• Safety Statements: 26-45; 9-23-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H315-H319-H335; H331-H302-H312-H315-H319-H335-H226
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P301 + P310-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 1992 3/PG 3

Product Information

• Purity: ≥97.0% (GC); 95%; 98%
• Grade: purum
• Linear Formula: C5H9CN

DETAILS

Sigma Aldrich - 366471

Packaging
10 g in glass bottle

Toronto Research Chemicals - C962650

Cyano substituted cyclopentane which can be converted into cyanohydrin glucosides by Passiflora morifolia and Turnera angustifolia.

REFERENCES

• Jaroszewski, J.W. et al.: Phytochem., 42, 649 (1996)