1-chlorooct-2-yne

• ChemBase ID: 148659
• Molecular Formular: C8H13Cl
• Molecular Mass: 144.64182
• Monoisotopic Mass: 144.0705781
• SMILES: CCCCCC#CCCl
• Canonical SMILES: CCCCCC#CCCl
• InChI: InChI=1S/C8H13Cl/c1-2-3-4-5-6-7-8-9/h2-5,8H2,1H3
• InChIKey: OUMUOQQKEAGFCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chlorooct-2-yne
• IUPAC Traditional name: 1-chlorooct-2-yne
• Synonyms: 1-Chloro-2-octyne; 1-氯-2-辛炔

Database IDs

• CAS Number: 51575-83-8
• MDL Number: MFCD00274223
• PubChem SID: 24868027; 162242834
• PubChem CID: 4349444

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6788025
• LogD (pH = 7.4): 3.6788025
• Log P: 3.6788025
• Molar Refractivity: 42.7973 cm^3
• Polarizability: 16.183994 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 40-41 °C/0.5 mmHg(lit.)
• Flash Point: 154.4 °F; 68 °C
• Density: 0.931 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.46(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)4C≡CCH2Cl

DETAILS

Sigma Aldrich - 442860

包装
10 g in glass bottle