2-chloroprop-2-en-1-ol

• ChemBase ID: 92776
• Molecular Formular: C3H5ClO
• Molecular Mass: 92.5242
• Monoisotopic Mass: 92.00289246
• SMILES: ClC(=C)CO
• Canonical SMILES: OCC(=C)Cl
• InChI: InChI=1S/C3H5ClO/c1-3(4)2-5/h5H,1-2H2
• InChIKey: OSCXYTRISGREIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroprop-2-en-1-ol
• IUPAC Traditional name: 2-chloroallyl alcohol
• Synonyms: 2-Chloroallyl alcohol; 2-Chloro-2-propen-1-ol; 2-Chloroprop-2-en-1-ol; 2-Chloroallyl alcohol 98%; 2-氯丙烯醇; 2-氯-2-丙烯-1-醇

Database IDs

• CAS Number: 5976-47-6
• MDL Number: MFCD00004701
• PubChem SID: 162079474; 24862371
• PubChem CID: 80076

CALCULATED PROPERTIES

• Acid pKa: 14.102525
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.44943586
• LogD (pH = 7.4): 0.44943577
• Log P: 0.44943586
• Molar Refractivity: 22.1402 cm^3
• Polarizability: 8.512505 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 133-134 °C(lit.); 133-134°C
• Flash Point: 129.2 °F; 54 °C; 54°C
• Density: 1.162; 1.162 g/mL at 25 °C(lit.)
• Refractive Index: 1.459; n20/D 1.459(lit.)

Safety Information

• Storage Warning: Harmful/Corrosive/Flammable
• RTECS: UD4725000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-20/21/22
• Safety Statements: 16-26-27-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2920 8/PG 2

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: H2C=C(Cl)CH2OH

DETAILS

Sigma Aldrich - 363901

Packaging
5, 25 g in glass bottle