Chlordifluoressigsure

Chlorodifluoroacetic acid

HCID 66154CAS 76-04-0

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Grundinformationen

Standard-SMILES: O=C(O)C(F)(F)Cl
InChIKey: OAWAZQITIZDJRB-UHFFFAOYSA-N
Summenformel: C2HClF2O2
Durchschnittliche Molmasse: 130,48 g/mol
Monoisotopische Masse: 129,96331339

Überblick

RN given refers to parent cpd; structure given in first source

Namen und Bezeichner

Bevorzugter Name: Chlorodifluoroacetic acid
IUPAC: 2-chloro-2,2-difluoroacetic acid
Lokaler Name: Chlordifluoressigsure
Englischer Name: Chlorodifluoroacetic acid
Summenformel: C2HClF2O2
Molmasse: 130.48

Namen und Synonyme

Chlorodifluoroacetic acid76-04-0Acetic acid, chlorodifluoro-Acetic acid, 2-chloro-2,2-difluoro-NSC-60298CPP4X8QU8RDTXSID8058792RefChem:125395DTXCID0047824200-928-82-chloro-2,2-difluoroacetic acidC2HClF2O2

Weitere Namen anzeigen

ChlorodifluoroaceticCDFARARECHEM AL BO 1535DifluorochloricacidChlordifluoressigsurechlrodifluoroacetic acidchlorodifluoro-aceticaci

2-chloro-2,2-difluoro-acetic acidEINECS 200-928-8MFCD00004176NSC 60298AI3-52628difluorochloroacetic acidChlorodifluoroaceticacidchloro(difluoro)acetic acid

Datenbank-Bezeichner

CAS: 76-04-0
PubChem CID: 66154
DTXSID: DTXSID8058792
UNII: CPP4X8QU8R
EC Number: 200-928-8
Nikkaji: J5A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 7
Formalladung: 0
Komplexität: 91,7

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Organic Acids

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physical DescriptionClear colorless to light brown liquid; mp = 20 deg C; [Acros Organics MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 20 · 20-23 °C (lit.)
Siedepunkt: 122 °C · 122 °C (lit.)
Dichte: 1.54 g/mL · 1.54 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.355(lit.)
Flammpunkt: 121 · 121-122°C
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: clear liquid
pka: 1 · pK1: 0.46 (25°C)
Farbe: Colorless to Brown
Wichte: 1.54 · 1.540
Wasserlöslichkeit: soluble
BRN: 956625 · 956625
Henry's Law Constant: 2.5 · 2.5×102 mol/(m3Pa) at 25℃, Burkholder et al. (2019)
InChI: 1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)
InChIKey: OAWAZQITIZDJRB-UHFFFAOYSA-N
SMILES: OC(=O)C(F)(F)Cl
CAS Datenbank: 76 · 76-04-0(CAS DataBase Reference)
NIST chemische Informationen: Acetic acid, chlorodifluoro-(76-04-0)
EPA chemische Informationen: Acetic acid, chlorodifluoro- (76-04-0)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

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

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 76 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory InformationChemical: Acetic acid, chlorodifluoro-

Hazards SummaryCauses burns and lachrymation; Inhalation may cause corrosive injuries to upper respiratory tract; [Acros Organics MSDS] See Dichloroacetic acid, Trichloroacetic acid, and Trifluoroacetic acid.

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

Toxikologische Informationen

Adverse EffectsDermatotoxin - Skin burns.

Sicherheitsdaten

F: 19
wgk: 3
tsca: TSCA listed
ridadr: UN 3261 8/PG 2
hs_code: 29159080
risk_code: 35
hazard_code: C
hazard_note: Corrosive/Lachrymatory
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: II
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Skin Corr. 1A

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationAcetic acid, 2-chloro-2,2-difluoro-: ACTIVE

Anwendungen

VerwendenIt is employed as a starting material for generating difluorocarbene. It is also used as a pharmaceutical and agrochemicals intermediate.