2,3-dichloropropanoyl chloride

• ChemBase ID: 136966
• Molecular Formular: C3H3Cl3O
• Molecular Mass: 161.41432
• Monoisotopic Mass: 159.92494776
• SMILES: C(C(C(=O)Cl)Cl)Cl
• Canonical SMILES: ClCC(C(=O)Cl)Cl
• InChI: InChI=1S/C3H3Cl3O/c4-1-2(5)3(6)7/h2H,1H2
• InChIKey: JQELECXPPAOSTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloropropanoyl chloride
• IUPAC Traditional name: 2,3-dichloropropanoyl chloride
• Synonyms: 2,3-Dichloropropionyl chloride; 2,3-二氯丙酰氯

Database IDs

• CAS Number: 7623-13-4
• EC Number: 231-541-2
• MDL Number: MFCD00000713
• Beilstein Number: 506750
• PubChem SID: 162231233; 24855038
• PubChem CID: 111020

CALCULATED PROPERTIES

• Acid pKa: 15.91035
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.7237738
• LogD (pH = 7.4): 1.7237738
• Log P: 1.7237738
• Molar Refractivity: 30.344 cm^3
• Polarizability: 12.153529 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 53-54 °C/17 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.476 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.477; n20/D 1.477(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 14-35
• Safety Statements: 9-26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: 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 3265 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Purity: ≥97.0% (GC); 97%
• Grade: purum
• Linear Formula: CH2ClCHClCOCl

DETAILS

Sigma Aldrich - 250139

Packaging
1 g in glass bottle

Sigma Aldrich - 36355

Other Notes
Precursor of 2-chloroacryloyl chloride a ketene equivalent. Review1