1-(Methoxycarbonyl)cyclopropane-1-carboxylic acid

HCID 13861823

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Grundinformationen

CAS: 113020-21-6
Standard-SMILES: COC(=O)C1(C(=O)O)CC1
InChIKey: IZYOHLOUZVEIOS-UHFFFAOYSA-N
Summenformel: C6H8O4
Durchschnittliche Molmasse: 144,12 g/mol
Monoisotopische Masse: 144,04225874

Namen und Bezeichner

Bevorzugter Name: 1-(Methoxycarbonyl)cyclopropane-1-carboxylic acid
IUPAC: 1-methoxycarbonylcyclopropane-1-carboxylic acid
Englischer Name: 1,1-Cyclopropanedicarboxylic acid monomethyl ester
Summenformel: C6H8O4
Molmasse: 144.13

Namen und Synonyme

113020-21-61-(methoxycarbonyl)cyclopropane-1-carboxylic acidDTXSID90551394RefChem:226777DTXCID80502178681-302-51-(methoxycarbonyl)cyclopropanecarboxylic acid1,1-Cyclopropanedicarboxylic acid monomethyl esterMFCD068004961-methoxycarbonylcyclopropanecarboxylic acidCyclopropane-1,1-dicarboxylic acid, methyl ester1-methoxycarbonylcyclopropane-1-carboxylic acid

Weitere Namen anzeigen

Oliceridine Impurity 23Cyclopropane-1,1-dicarboxylicacid,MethyCyclopropyl -1, 1-diformate mono-tyrosol1,1-Cyclopropanedicarboxylic acid-1-methyl eMonomethyl 1,1-cyclopropyl dicarboxylic acid1,1-CYCLOPROPANEDICARBOXYLIC ACID-1-METHYL ESTER

Cyclopropane-1,1-dicarboxylic acid mono methyl esterCyclopropane-1,1-dicarboxylic acid monomethyl ester1,1-Cyclopropanedicarboxylic acid, monomethyl estercyclopropane-1,1-dicarboxylic acid methyl esterRP5M3F4XJ9SCHEMBL71320IZYOHLOUZVEIOS-UHFFFAOYSA-NCS-M3308

Datenbank-Bezeichner

CAS: 113020-21-6
PubChem CID: 13861823
DTXSID: DTXSID90551394
UNII: RP5M3F4XJ9
EC Number: 681-302-5
Nikkaji: J192.717E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,2
Polarare Oberfläche (TPSA): 63,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 10
Formalladung: 0
Komplexität: 180

Physikochemische Eigenschaften

Schmelzpunkt: 47 · 47-51°C
Siedepunkt: 85 · 85-87°C/0.2mm
Dichte: 1.419 · 1.419
Flammpunkt: 104 °C · 104 °C
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: crystalline solid
pka: 3.37 · 3.37±0.20(Predicted)
Farbe: White
Wasserlöslichkeit: Slightly soluble in water.
InChI: InChI=1S/C6H8O4/c1-10-5(9)6(2-3-6)4(7)8/h2-3H2,1H3,(H,7,8)
InChIKey: IZYOHLOUZVEIOS-UHFFFAOYSA-N
SMILES: C1(C(O)=O)(C(OC)=O)CC1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (12.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (12.5%)

Sicherheitsdaten

wgk: WGK 3
ridadr: UN2811
hs_code: 2917200090
risk_code: 25-52
hazard_code: Xi,T
safety_code: 45
hazard_class: IRRITANT
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralAquatic Chronic 3