4-chlorobut-2-yn-1-ol

• ChemBase ID: 88386
• Molecular Formular: C4H5ClO
• Molecular Mass: 104.5349
• Monoisotopic Mass: 104.00289246
• SMILES: ClCC#CCO
• Canonical SMILES: OCC#CCCl
• InChI: InChI=1S/C4H5ClO/c5-3-1-2-4-6/h6H,3-4H2
• InChIKey: RPUJAOFSZSEVPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobut-2-yn-1-ol
• IUPAC Traditional name: 4-chlorobut-2-yn-1-ol
• Synonyms: 1-Chloro-4-hydroxybut-2-yne; 4-Chlorobut-2-yn-1-ol; 1-Chloro-4-hydroxy-2-butyne; 4-Chloro-2-butyn-1-ol; 4-氯-2-丁炔-1-醇

Database IDs

• CAS Number: 13280-07-4
• EC Number: 000-000-0
• MDL Number: MFCD01656722
• Beilstein Number: 1098382
• PubChem SID: 162075345
• PubChem CID: 202775

CALCULATED PROPERTIES

• Acid pKa: 14.2884655
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.61975676
• LogD (pH = 7.4): 0.6197567
• Log P: 0.61975676
• Molar Refractivity: 26.168 cm^3
• Polarizability: 9.503427 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 92-94°C/13mm; 92-94°C/13mm
• Flash Point: 165.2 °F; 74 °C
• Density: 1.213
• Refractive Index: 1.5004

Safety Information

• Storage Warning: Harmful/Lachrymatory
• RTECS: ES0725000
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26; 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (GC); 96%
• Empirical Formula (Hill Notation): C4H5ClO

DETAILS

Sigma Aldrich - 728233

Packaging
1 g in glass bottle