CAS 685-88-1 Diethyl fluoromalonate (HCID 12702)

Names & identifiers

Preferred name: Diethyl fluoromalonate
IUPAC: diethyl 2-fluoropropanedioate
English name: Diethyl fluoromalonate
Molecular formula: C7H11FO4
Molecular weight: 178.16

Names & synonyms

Diethyl fluoromalonateDiethyl 2-fluoromalonateFluoromalonic acid diethyl esterDiethyl fluoropropanedioatePropanedioic acid, fluoro-, diethyl esterMALONIC ACID, FLUORO-, DIETHYL ESTEREINECS 211-684-7NSC 521723BRN 17756869RG5PXU326NSC-521723DTXSID80218626

Show more names

Propanedio1,2-DifluoromalonateEthyl fluoromalonateDiethyl fluoromalonnateDiethylfluoroMalonate96%DiethylFluoromalonate>Diethylfluoromalonate,97%

EC 211-684-74-02-00-01899 (Beilstein Handbook Reference)RefChem:587223DTXCID30141117Propanedioic acid, fluoro-, diethyl ester (9CI)211-684-7685-88-11,3-diethyl 2-fluoropropanedioate

Database identifiers

CAS: 685-88-1
PubChem CID: 12702
DTXSID: DTXSID80218626
UNII: 9RG5PXU326
EC Number: 211-684-7
Nikkaji: J205.996G

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 52.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 5
Rotatable bonds: 6
Heavy atoms: 12
Formal charge: 0
Complexity: 151

Experimental & physicochemical properties

SpringerMaterials Properties19F nuclear magnetic resonance spectrum

Physicochemical properties

Boiling point: 121 · 121-122 °C30 mm Hg(lit.)
Density: 1.129 g/mL · 1.129 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.407(lit.)
Flash point: 144 °F · 144 °F
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 10.4 · 10.40±0.46(Predicted)
form: Liquid
Specific Gravity: 1.129 · 1.129
color: Clear colorless to pale yellow
BRN: 1775686 · 1775686
InChI: InChI=1S/C7H11FO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4H2,1-2H3
InChIKey: GOWQBFVDZPZZFA-UHFFFAOYSA-N
SMILES: C(OCC)(=O)C(F)C(OCC)=O
CAS DataBase Reference: 685 · 685-88-1(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 9 RG5PXU326 · 9RG5PXU326
NIST Chemistry Reference: Diethyl fluoromalonate(685-88-1)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 280 · P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
Hazard Codes: C,T
Risk Statements: 34 · 34
Safety Statements: 26 · 26-36/37/39-45-25-27
RIDADR: 3265 · UN 3265 8/PG 2
WGK Germany: 3 · 3
RTECS: 1670000 · OO1670000
F: 19 · 19
Hazard Note: Corrosive
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29171900 · 29171900
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B
REACH Registrations: Inactive
Limited Quantities: 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

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

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

Aggregated GHS information provided per 49 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationStatus: Cease Manufacture Update: 03-06-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/12112

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

Safety data

F: 19
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
rtecs: OO1670000
ridadr: UN 3265 8/PG 2
hs_code: 29171900
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C,T
hazard_note: Corrosive
safety_code: 26-36/37/39-45-25-27
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314
Limited Quantities: 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
REACH Registrations: Inactive
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363-P405

Chemistry & industry

Applications

UsesThe kinetic parameters of diethyl fluoromalonate in hemolysates were used to study carboxylesterase activities in complex systems.

General DescriptionThe reaction of diethyl fluoromalonate with electron-poor and electron-rich, sterically hindered and unhindered aryl bromides and chlorides were studied.