CAS 1694-29-7 3-Chloro-2,4-pentanedione (HCID 74328)

Namen und Bezeichner

Bevorzugter Name: 3-Chloro-2,4-pentanedione
IUPAC: 3-chloropentane-2,4-dione
Lokaler Name: 3-Chlorpentan-2,4-dion
Englischer Name: 3-Chloro-2,4-pentanedione
Summenformel: C5H7ClO2
Molmasse: 134.56

Namen und Synonyme

3-Chloropentane-2,4-dione1694-29-73-Chloro-2,4-pentanedione2,4-Pentanedione, 3-chloro-XKV5PX3SLJDTXSID9061887RefChem:93377DTXCID8035423216-902-43-Chloroacetylacetone1-acetyl-1-chloroacetoneMFCD00009651

Weitere Namen anzeigen

3-Chloro-2,4-pentadione3-Chloro-2,4-pentanedione,98%3-Cl-ACAC3-Chloropentandione-2,43-chloro-4-pentanedione-chloropentane-2,4-dione3-Chloroacetylacetone >3-Chloro-2,4-pentanedione

3-chloropentane-2EINECS 216-902-43-chloro-23-chloro-pentane-2UNII-XKV5PX3SLJ3-Chloro 2,4-pentanedione3-Chloro.2,4-pentanedioneSCHEMBL53472

Datenbank-Bezeichner

CAS: 1694-29-7
PubChem CID: 74328
DTXSID: DTXSID9061887
ChEMBL: CHEMBL1650635
UNII: XKV5PX3SLJ
EC Number: 216-902-4
Nikkaji: J35.920C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 34,1 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 8
Formalladung: 0
Komplexität: 106

Experimentelle und physikochemische Eigenschaften

Physical DescriptionClear brown-yellow liquid; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: -15 °C · -15 °C
Siedepunkt: 49 · 49-52 °C/18 mmHg (lit.)
Dichte: 1.1921 g/mL · 1.1921 g/mL at 20 °C (lit.)
Dampfdruck: 15 hPa · 15 hPa (20 °C)
Brechungsindex: 20 · n20/D 1.483(lit.)
Flammpunkt: 54 °F · 54 °F
storage temp.: 2 · 2-8°C
Löslichkeit: 7.65 g/l · 7.65g/l
Aggregatzustand: Liquid
pka: 6.77 · 6.77±0.46(Predicted)
Wichte: 1.129 · 1.129
Farbe: Clear yellow to very deep brown
PH: 3.9 · 3.9 (7.65g/l, H2O, 20℃)
Explosionsgrenze: 2.1 % · 2.1%(V)
BRN: 605870 · 605870
InChI: 1S/C5H7ClO2/c1-3(7)5(6)4(2)8/h5H,1-2H3
InChIKey: VLRGXXKFHVJQOL-UHFFFAOYSA-N
SMILES: CC(=O)C(Cl)C(C)=O
CAS Datenbank: 1694 · 1694-29-7(CAS DataBase Reference)
EPA chemische Informationen: 2 · 2,4-Pentanedione, 3-chloro- (1694-29-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H226 (97.6%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: 2,4-Pentanedione, 3-chloro-

3-Chloroacetylacetone: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazards SummaryAn irritant and lachrymator; [Sigma-Aldrich MSDS] See 2,4-Pentanedione. See Chloroacetone.

Hazard Classes and CategoriesFlam. Liq. 3 (97.6%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)

Toxikologische Informationen

Adverse EffectsLacrimator (Lachrymator) - A substance that irritates the eyes and induces the flow of tears.

Regulatorische Informationen

Regulatory Information · 2 Einträge

Chemical: 2,4-Pentanedione, 3-chloro-

3-Chloroacetylacetone: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

F: 19
wgk: 3
tsca: TSCA listed
ridadr: UN 1224 3/PG 3
hs_code: 2914 79 00
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
hazard_class: 3.1
packing_group: II
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
Selbstentzündungstemperatur: 485 °C

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information2,4-Pentanedione, 3-chloro-: INACTIVE

Anwendungen

Verwenden3-Chloro-2,4-pentanedione was used in the synthesis of tetrathiafulvenyl-acetylacetonate (TTFSacacH), precursor of novel redox-active ligands.