dimethylpropanedioyl dichloride

• ChemBase ID: 146645
• Molecular Formular: C5H6Cl2O2
• Molecular Mass: 169.00594
• Monoisotopic Mass: 167.97448479
• SMILES: CC(C)(C(=O)Cl)C(=O)Cl
• Canonical SMILES: ClC(=O)C(C(=O)Cl)(C)C
• InChI: InChI=1S/C5H6Cl2O2/c1-5(2,3(6)8)4(7)9/h1-2H3
• InChIKey: CJXQAYQWVNXIQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethylpropanedioyl dichloride
• IUPAC Traditional name: dimethylpropanedioyl dichloride
• Synonyms: Dimethylmalonyl chloride; 二甲基丙二酰氯

Database IDs

• CAS Number: 5659-93-8
• MDL Number: MFCD00192081
• Beilstein Number: 774374
• PubChem SID: 162240839; 24864409; 24865463
• PubChem CID: 4523180

CALCULATED PROPERTIES

• Log P: 1.8345426
• Molar Refractivity: 35.7803 cm^3
• Polarizability: 14.015951 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8345426
• LogD (pH = 7.4): 1.8345426

PROPERTIES

Physical Property

• Boiling Point: 60 °C/10 mmHg(lit.)
• Flash Point: 123.8 °F; 51 °C
• Density: 1.278 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.448; n20/D 1.451(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2920
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 10-34
• 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

Product Information

• Purity: ≥96.0% (GC); 98%
• Grade: purum
• Linear Formula: (H3C)2C(COCl)2

DETAILS

Sigma Aldrich - 391905

Packaging
1, 10 g in glass bottle

Sigma Aldrich - 40758

Caution
may discolor to yellow on storage