5-chloropent-1-yne

• ChemBase ID: 77287
• Molecular Formular: C5H7Cl
• Molecular Mass: 102.56208
• Monoisotopic Mass: 102.0236279
• SMILES: ClCCCC#C
• Canonical SMILES: ClCCCC#C
• InChI: InChI=1S/C5H7Cl/c1-2-3-4-5-6/h1H,3-5H2
• InChIKey: UXFIKVWAAMKFQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloropent-1-yne
• IUPAC Traditional name: 5-chloro-1-pentyne
• Synonyms: 5-Chloro-1-pentyne; Pent-4-ynyl chloride; 5-Chloropent-1-yne; 5-CHLORO-1-PENTYNE; 5-氯-1-戊炔

Database IDs

• CAS Number: 14267-92-6
• EC Number: 238-159-5
• MDL Number: MFCD00001014
• Beilstein Number: 1736710
• PubChem SID: 162042160; 24854670
• PubChem CID: 84308

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7973278
• LogD (pH = 7.4): 1.7973278
• Log P: 1.7973278
• Molar Refractivity: 28.2485 cm^3
• Polarizability: 10.660604 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 113°C; 67-69 °C/145 mmHg(lit.); 67-69°C/145mm
• Flash Point: 15 °C; 15°C; 15°C(59°F); 59 °F
• Density: 0.968; 0.968 g/mL at 25 °C(lit.)
• Refractive Index: 1.4440; n20/D 1.444; n20/D 1.444(lit.)

Safety Information

• Storage Warning: Highly Flammable/Irritant/Store under Argon/Keep Cold
• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-36/37/38; 11-38; R:36/37/38
• Safety Statements: 16-23-26-33-37; 23-24/25; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315; H225-H315-H319-H335
• GHS Precautionary statements: P210; P210-P261-P280G-P243-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 1993 3/PG 2
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ≥97.0% (GC); 98%
• Grade: purum
• Linear Formula: HC≡CCH2CH2CH2Cl

DETAILS

MP Biomedicals - 05206217

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 244376

Application
Alkynyl substrate used with α-diazoesters in a copper-catalyzed synthesis of pyrazoles.1
Packaging
5, 25 g in glass bottle