2-methylidenebutanedioyl dichloride

• ChemBase ID: 146294
• Molecular Formular: C5H4Cl2O2
• Molecular Mass: 166.99006
• Monoisotopic Mass: 165.95883473
• SMILES: C=C(CC(=O)Cl)C(=O)Cl
• Canonical SMILES: ClC(=O)CC(=C)C(=O)Cl
• InChI: InChI=1S/C5H4Cl2O2/c1-3(5(7)9)2-4(6)8/h1-2H2
• InChIKey: CGCRIQNPIBHVCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylidenebutanedioyl dichloride
• IUPAC Traditional name: succinyl chloride, methylene
• Synonyms: Methylenesuccinic acid chloride; Itaconyl chloride; 衣康酰氯

Database IDs

• CAS Number: 1931-60-8
• EC Number: 217-689-0
• MDL Number: MFCD00000715
• PubChem SID: 24896019; 162240492
• PubChem CID: 74731

CALCULATED PROPERTIES

• Acid pKa: 11.8401
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1194838
• LogD (pH = 7.4): 1.1194682
• Log P: 1.119484
• Molar Refractivity: 35.6319 cm^3
• Polarizability: 13.758195 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 89 °C/17 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.407 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.493(lit.)

Safety Information

• RTECS: WN4950000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-36/37
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P261-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

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: ClCOCH2C(=CH2)COCl

DETAILS

Sigma Aldrich - I29301

Packaging
10 g in glass bottle