Cyclohexane-1,1-dicarboxylic acid

HCID 136906CAS 1127-08-8

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)C1(C(=O)O)CCCCC1
InChIKey: QYQADNCHXSEGJT-UHFFFAOYSA-N
Summenformel: C8H12O4
Durchschnittliche Molmasse: 172,18 g/mol
Monoisotopische Masse: 172,07355886

Namen und Bezeichner

Bevorzugter Name: Cyclohexane-1,1-dicarboxylic acid
IUPAC: cyclohexane-1,1-dicarboxylic acid
Englischer Name: Cyclohexane-1,1-dicarboxylic acid
Summenformel: C8H12O4
Molmasse: 172.18

Namen und Synonyme

Cyclohexane-1,1-dicarboxylic acid1,1-cyclohexanedicarboxylic acidL4CNN75YH24,4'-CYCLOHEXANOIC ACIDDTXSID401501391,1-CYCLOHEXANEDICARBOXYLATERefChem:129543DTXCID1072630681-306-71127-08-8MFCD00094668Cyclohexanedicarboxylic acid

Weitere Namen anzeigen

Praziquantel Impurity 131,1-Cyclohexanedicarboxylic acid, 95%1,1-Cyclohexanedicarboxylic acid, 95%,Thieno[2,3-c]pyridine-3-carboxylicacid,2-amino-4,5,6,7-tetrahydro-10-(phenylmethyl)-,ethylester

UNII-L4CNN75YH2cyclohexane dicarboxylic acidSCHEMBL25741SCHEMBL790002SCHEMBL5088471cyclohexane-1,1-dicarboxylate;hydronSBB053444AKOS005254791

Datenbank-Bezeichner

CAS: 1127-08-8
PubChem CID: 136906
DTXSID: DTXSID40150139
UNII: L4CNN75YH2
EC Number: 681-306-7
Nikkaji: J137.009J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 74,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 187

Physikochemische Eigenschaften

Schmelzpunkt: 175.5 · 175.5-176.5°C
Siedepunkt: 375.4 · 375.4±25.0 °C(Predicted)
Dichte: 1.33 · 1.330±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: solid
pka: 4.61 · 4.61±0.20(Predicted)
InChI: 1S/C8H12O4/c9-6(10)8(7(11)12)4-2-1-3-5-8/h1-5H2,(H,9,10)(H,11,12)
InChIKey: QYQADNCHXSEGJT-UHFFFAOYSA-N
SMILES: OC(=O)C1(CCCCC1)C(O)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (90.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (90.7%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1/PG 3
risk_code: 25-36/37/38
hazard_code: Xi,T
safety_code: 26-36/37-45
hazard_class: IRRITANT
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3