propanedioyl dichloride

• ChemBase ID: 149184
• Molecular Formular: C3H2Cl2O2
• Molecular Mass: 140.95278
• Monoisotopic Mass: 139.94318466
• SMILES: C(C(=O)Cl)C(=O)Cl
• Canonical SMILES: ClC(=O)CC(=O)Cl
• InChI: InChI=1S/C3H2Cl2O2/c4-2(6)1-3(5)7/h1H2
• InChIKey: SXYFKXOFMCIXQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propanedioyl dichloride
• IUPAC Traditional name: propanedioyl dichloride
• Synonyms: Malonyl dichloride; Malonyl chloride; 丙二酰二氯; 丙二酰氯

Database IDs

• CAS Number: 1663-67-8
• EC Number: 216-772-9
• MDL Number: MFCD00000735
• Beilstein Number: 774044
• PubChem SID: 162243352; 24896672; 24882566
• PubChem CID: 74269

CALCULATED PROPERTIES

• Acid pKa: 4.86403
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.010463072
• LogD (pH = 7.4): -1.7136134
• Log P: 0.735542
• Molar Refractivity: 26.7048 cm^3
• Polarizability: 10.436795 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 53-55 °C/19 mmHg(lit.)
• Flash Point: 116.6 °F; 47 °C
• Density: 1.449 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.465(lit.); n20/D 1.466

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2920
• German water hazard class: 1; 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 14-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H226-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 2920 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (AT); 97%
• Grade: purum
• Linear Formula: CH2(COCl)2

DETAILS

Sigma Aldrich - M1601

Packaging
5, 25, 100 g in ampule