6-chlorohex-1-yne

• ChemBase ID: 77288
• Molecular Formular: C6H9Cl
• Molecular Mass: 116.58866
• Monoisotopic Mass: 116.03927797
• SMILES: ClCCCCC#C
• Canonical SMILES: ClCCCCC#C
• InChI: InChI=1S/C6H9Cl/c1-2-3-4-5-6-7/h1H,3-6H2
• InChIKey: ZUKOCGMVJUXIJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chlorohex-1-yne
• IUPAC Traditional name: 6-chlorohex-1-yne
• Synonyms: 6-Chloro-1-hexyne 97%; 6-Chloro-1-hexyne; 6-氯-1-己炔

Database IDs

• CAS Number: 10297-06-0
• MDL Number: MFCD00013697
• PubChem SID: 162042161; 24870482
• PubChem CID: 272001

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2418964
• LogD (pH = 7.4): 2.2418964
• Log P: 2.2418964
• Molar Refractivity: 32.8495 cm^3
• Polarizability: 12.498514 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 83 °C/95 mmHg(lit.); 83°C/95mm
• Flash Point: 37 °C; 98.6 °F
• Density: 0.962; 0.962 g/mL at 25 °C(lit.)
• Refractive Index: 1.451; n20/D 1.451(lit.)

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-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 3

Product Information

• Purity: 98%
• Linear Formula: Cl(CH2)4C≡CH

DETAILS

Sigma Aldrich - 469777

Packaging
5, 25 mL in glass bottle