1,4-dichlorobut-2-yne

• ChemBase ID: 89896
• Molecular Formular: C4H4Cl2
• Molecular Mass: 122.98056
• Monoisotopic Mass: 121.96900549
• SMILES: ClCC#CCCl
• Canonical SMILES: ClCC#CCCl
• InChI: InChI=1S/C4H4Cl2/c5-3-1-2-4-6/h3-4H2
• InChIKey: RCHDLEVSZBOHOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dichlorobut-2-yne
• IUPAC Traditional name: 2-butyne, 1,4-dichloro-
• Synonyms: 1,4-Dichloro-2-butyne; 1,4-Dichlorobut-2-yne; 1,4-Dichlorobut-2-yne 98+%; 1,4-二氯-2-丁炔

Database IDs

• CAS Number: 821-10-3
• EC Number: 212-474-8
• MDL Number: MFCD00000981
• Beilstein Number: 635740
• PubChem SID: 24861855; 24893989; 162076751
• PubChem CID: 13182

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9743487
• LogD (pH = 7.4): 1.9743487
• Log P: 1.9743487
• Molar Refractivity: 29.219 cm^3
• Polarizability: 10.7287855 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 165-168 °C(lit.); 165-168°C
• Flash Point: 160 °C; 160°C; 320 °F
• Density: 1.258; 1.258 g/mL at 25 °C(lit.)
• Refractive Index: 1.5050; n20/D 1.505; n20/D 1.505(lit.)

Safety Information

• Storage Warning: Toxic/Irritant/Lachrymatory/Light Sensitive
• RTECS: ER9600000
• 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
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 95+%; 99%
• Grade: purum
• Linear Formula: ClCH2C≡CCH2Cl

DETAILS

Sigma Aldrich - D59607

Packaging
5, 25, 100 g in glass bottle