5-chloropentanenitrile

• ChemBase ID: 18847
• Molecular Formular: C5H8ClN
• Molecular Mass: 117.57672
• Monoisotopic Mass: 117.03452694
• SMILES: ClCCCCC#N
• Canonical SMILES: ClCCCCC#N
• InChI: InChI=1S/C5H8ClN/c6-4-2-1-3-5-7/h1-4H2
• InChIKey: JSAWFGSXRPCFSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropentanenitrile
• IUPAC Traditional name: 5-chloropentanenitrile
• Synonyms: 5-Chlorovaleronitrile; 5-Chloropentanenitrile; 5-Chlorovaleronitrile; 5-Chloropentanenitrile; 5-Chlorovaleronitrile; 5-氯代正戊腈; 5-氯戊腈

Database IDs

• CAS Number: 6280-87-1
• EC Number: 228-481-4
• MDL Number: MFCD00001977
• Beilstein Number: 1742079
• PubChem SID: 24892955; 160982154
• PubChem CID: 80474

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3421896
• LogD (pH = 7.4): 1.3421896
• Log P: 1.3421896
• Molar Refractivity: 30.4316 cm^3
• Polarizability: 11.623596 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92-93°C/10mm; 92-93°C/10mm
• Flash Point: 208.4 °F; 98 °C; 98°C(208°F)
• Density: 1.045 g/mL at 25 °C(lit.); 1.447
• Refractive Index: 1.4460; n20/D 1.446(lit.); n20/D 1.447

Safety Information

• Storage Warning: IRRITANT; Toxic
• European Hazard Symbols: Toxic (T)
• UN Number: 3276; UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/38; 23/24/25
• Safety Statements: 23-26-36/37; 36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331; H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P280-P301 + P310-P311; P261-P305+P351+P338-P302+P352-P321-P405-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 3276 6.1/PG 3

Product Information

• Purity: ≥95.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: Cl(CH2)4CN

DETAILS

Sigma Aldrich - C73001

Packaging
25 g in glass bottle

REFERENCES

• For an improved procedure for the Blaise reaction in which the nitrile and the organozinc reagent from an ɑ-bromo ester give an imine, yielding a ?-ketoester on hydrolysis, see: J. Org. Chem., 48, 3833 (1983).