3-Chlor-2,2-dimethylpropansaeure

beta-Chloropivalic acid

HCID 83542

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Grundinformationen

CAS: 13511-38-1
Standard-SMILES: CC(C)(CCl)C(=O)O
InChIKey: YBJGQSNSAWZZHL-UHFFFAOYSA-N
Summenformel: C5H9ClO2
Durchschnittliche Molmasse: 136,58 g/mol
Monoisotopische Masse: 136,0291072

Namen und Bezeichner

Bevorzugter Name: beta-Chloropivalic acid
IUPAC: 3-chloro-2,2-dimethylpropanoic acid
Lokaler Name: 3-Chlor-2,2-dimethylpropansaeure
Englischer Name: 3-Chloro-2,2-dimethylpropionic acid
Summenformel: C5H9ClO2
Molmasse: 136.58

Namen und Synonyme

13511-38-13-Chloro-2,2-dimethylpropanoic acid3-Chloro-2,2-dimethylpropionic acidChloropivalic acidbeta-Chloropivalic acidPropanoic acid, 3-chloro-2,2-dimethyl-Chlorotrimethylacetic acid.beta.-Chloropivalic acidPropionic acid, 3-chloro-2,2-dimethyl-NSC 89696H601192X41beta-Chloro-alpha,alpha-dimethylpropionic acid

Weitere Namen anzeigen

B-CHLOROPIVALIC ACID3-CHLOROPIVALIC ACID3-CHLOROPIVALIC ACID 99%3-Chloropivalic acid,99%3-Chloropivalic Acid >Chlorotrimethylacetic acidB-CHLOROTRIMETHYLACETIC ACID

EINECS 236-848-5NSC-896963-Chloro-2,2-dimethylpropaneoic acidDTXSID0065517CHLORO-2,2-DIMETHYLPROPANOIC ACID, 3-RefChem:567274DTXCID0034302Propionic acid, 3-chloro-2,2-dimethyl-(8CI)

Datenbank-Bezeichner

CAS: 13511-38-1
PubChem CID: 83542
DTXSID: DTXSID0065517
UNII: H601192X41
EC Number: 236-848-5
Nikkaji: J236.438G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 8
Formalladung: 0
Komplexität: 98

Physikochemische Eigenschaften

Schmelzpunkt: 41 · 41-43 °C(lit.)
Siedepunkt: 215 °C · 215 °C(lit.)
Dichte: 1.1418 · 1.1418 (rough estimate)
Brechungsindex: 1.4445 · 1.4445 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: Sealed in dry,Room Temperature
pka: 4.12 · 4.12±0.10(Predicted)
Aggregatzustand: crystals
BRN: 1747015 · 1747015
InChI: InChI=1S/C5H9ClO2/c1-5(2,3-6)4(7)8/h3H2,1-2H3,(H,7,8)
InChIKey: YBJGQSNSAWZZHL-UHFFFAOYSA-N
SMILES: C(O)(=O)C(C)(C)CCl
CAS Datenbank: 13511 · 13511-38-1(CAS DataBase Reference)
EPA chemische Informationen: 3 · 3-Chloropivalic acid (13511-38-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (95.2%): 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]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 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.