2-chloropropanoyl chloride

• ChemBase ID: 150713
• Molecular Formular: C3H4Cl2O
• Molecular Mass: 126.96926
• Monoisotopic Mass: 125.96392011
• SMILES: CC(C(=O)Cl)Cl
• Canonical SMILES: ClC(=O)C(Cl)C
• InChI: InChI=1S/C3H4Cl2O/c1-2(4)3(5)6/h2H,1H3
• InChIKey: JEQDSBVHLKBEIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloropropanoyl chloride
• IUPAC Traditional name: 2-chloropropanoyl chloride
• Synonyms: 2-Chloropropionyl chloride; 2-氯丙酰氯

Database IDs

• CAS Number: 7623-09-8
• EC Number: 231-540-7
• MDL Number: MFCD00000862
• Beilstein Number: 605452
• PubChem SID: 162244874; 24849657; 24855850
• PubChem CID: 111019

CALCULATED PROPERTIES

• Acid pKa: 17.168484
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.416092
• LogD (pH = 7.4): 1.416092
• Log P: 1.416092
• Molar Refractivity: 25.7493 cm^3
• Polarizability: 10.197603 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 109-111 °C(lit.); 109-111°C
• Flash Point: 26 °C; 31°C(88°F); 78.8 °F
• Density: 1.281 g/mL at 20 °C; 1.308; 1.308 g/mL at 25 °C(lit.)
• Refractive Index: 1.4400; n20/D 1.440; n20/D 1.440(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C); X
• UN Number: 2920; UN2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2; II
• Risk Statements: 10-22-35; 10-35-37
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314; H301-H314-H318-H226
• GHS Precautionary statements: P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A; P280-P305 + P351 + P338-P310
• 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: ≥95.0% (GC); 96%; 97%
• Grade: purum
• Linear Formula: CH3CHClCOCl

DETAILS

Sigma Aldrich - 157139

Packaging
25, 100 g in glass bottle