Diethylmalonyl dichloride

HCID 4149059

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 54505-72-5
Standard SMILES: CCC(CC)(C(=O)Cl)C(=O)Cl
InChIKey: FWKCXFPQSXNCBW-UHFFFAOYSA-N
Molecular formula: C7H10Cl2O2
Average molar mass: 197.06 g/mol
Monoisotopic mass: 196.00578492

Names & identifiers

Preferred name: Diethylmalonyl dichloride
IUPAC: 2,2-diethylpropanedioyl dichloride
English name: Diethylmalonic acid dichloride
Molecular formula: C7H10Cl2O2
Molecular weight: 197.06

Names & synonyms

Diethylmalonyl dichloride54505-72-5DTXSID40399920RefChem:133515DTXCID20350776628-346-3FWKCXFPQSXNCBW-UHFFFAOYSA-N2,2-diethylpropanedioyl DichlorideDiethylmalonic acid dichloridediethylpropanedioyl dichlorideDIETHYLMALONICACIDDICHLORIDEDiathylmalonylchlorid

Show more names

Diethylmalonyl dichloride 98%2,2-diethylMalonyl dichloridePropanedioyl dichloride, 2,2-diethyl-

diethylmalonyl chloride2,2-diethylmalonyl chlorideSCHEMBL551928Diethylmalonyl dichloride, 98%DB-052592

Database identifiers

CAS: 54505-72-5
PubChem CID: 4149059
DTXSID: DTXSID40399920
EC Number: 628-346-3
Nikkaji: J1.325.617I

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 34.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 11
Formal charge: 0
Complexity: 157

Physicochemical properties

Boiling point: 197 · 197-199 °C (lit.)
Density: 1.145 g/mL · 1.145 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.459(lit.)
Flash point: 165 °F · 165 °F
storage temp.: 2 · 2-8°C
form: liquid
InChI: 1S/C7H10Cl2O2/c1-3-7(4-2,5(8)10)6(9)11/h3-4H2,1-2H3
InChIKey: FWKCXFPQSXNCBW-UHFFFAOYSA-N
SMILES: CCC(CC)(C(Cl)=O)C(Cl)=O
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 314 · H314-H335
Precautionary statements: 261 · P261-P271-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338
target organs: Respiratory system
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C
Risk Statements: 34 · 34-36/37
Safety Statements: 23 · 23-26-27-36/37/39-45
RIDADR: 3265 · UN 3265 8/PG 2
WGK Germany: 3 · 3
HazardClass: 8 · 8
PackingGroup: II
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 BSTOT · Skin Corr. 1BSTOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3265 8/PG 2
risk_code: 34-36/37
Signal word: Danger
Symbol(GHS): GHS05,GHS07
hazard_code: C
safety_code: 23-26-27-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: II
target organs: Respiratory system
Hazard statements: H314-H335
Hazard Classifications: Skin Corr. 1BSTOT SE 3
Precautionary statements: P261-P271-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338

Chemistry & industry

Applications · 1 item

UsesDiethylmalonyl dichloride has been used in the preparation of:5,5-diethyl-1,3-dihydroxybarbituric acid (N,N′-dihydroxyveronal) via condensation with 1,3-dibenzyloxyurea1,11-dibronzo-4,8-diaza-6,6-diethyl-5,7-dioxoundecaneamide containing crowned derivatives of dithiomaleonitrile