2,2-Dichlor-1-methylcyclopropancarbonsure

2,2-Dichloro-1-methylcyclopropanecarboxylic acid

HCID 102621CAS 1447-14-9

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Grundinformationen

Standard-SMILES: CC1(C(=O)O)CC1(Cl)Cl
InChIKey: BIUUWIKPBYWKEQ-UHFFFAOYSA-N
Summenformel: C5H6Cl2O2
Durchschnittliche Molmasse: 169 g/mol
Monoisotopische Masse: 167,9744848

Namen und Bezeichner

Bevorzugter Name: 2,2-Dichloro-1-methylcyclopropanecarboxylic acid
IUPAC: 2,2-dichloro-1-methylcyclopropane-1-carboxylic acid
Lokaler Name: 2,2-Dichlor-1-methylcyclopropancarbonsure
Englischer Name: 2,2-Dichloro-1-methylcyclopropanecarboxylic acid
Summenformel: C5H6Cl2O2
Molmasse: 169.01

Namen und Synonyme

2,2-Dichloro-1-methylcyclopropanecarboxylic acid1447-14-9EINECS 215-901-6RefChem:80973215-901-62,2-dichloro-1-methylcyclopropane-1-carboxylic acid2,2-Dichloro-1-methyl-cyclopropanecarboxylic acidMFCD00001291Cyclopropanecarboxylic acid, 2,2-dichloro-1-methyl-DTXSID309323851-Methyl-2,2-dichlorocyclopropanecarboxylic acidSTK208439

Weitere Namen anzeigen

LABOTEST-BB LT00452792Cyclopropanecarboxylicacid, 2,2-dichloro-1-methyl-1-Methyl-2,2-dichlorocyclopropane-1-carboxylic acid2,2-Dichloro-1-methyl-cyclopropanecarboxylic acid 98%

AKOS016890707CS-0204450EN300-213322,2-dichloro-1-methyl-1-cyclopropanecarboxylic acidSCHEMBL248943ALBB-026456STR05205SBB057761

Datenbank-Bezeichner

CAS: 1447-14-9
PubChem CID: 102621
DTXSID: DTXSID30932385
EC Number: 215-901-6
Nikkaji: J298.630B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 166

Physikochemische Eigenschaften

Schmelzpunkt: 60 · 60-65 °C (lit.)
Siedepunkt: 85 °C/8 · 85 °C/8 mmHg (lit.)
Dichte: 1.301 · 1.3010 (estimate)
pka: 3.51 · 3.51±0.50(Predicted)
Aggregatzustand: solid
BRN: 1937304 · 1937304
InChI: 1S/C5H6Cl2O2/c1-4(3(8)9)2-5(4,6)7/h2H2,1H3,(H,8,9)
InChIKey: BIUUWIKPBYWKEQ-UHFFFAOYSA-N
SMILES: CC1(CC1(Cl)Cl)C(O)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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 40 reports by companies from 3 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: 3
ridadr: 1760
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: 8
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2,2-Dichloro-1-methyl-cyclopropanecarboxylic acid was used in solid phase synthesis of α-hydroxy esters, inhibitors of amyloid-β production.