CAS 1914-65-4 1,2,3,4-Tetrahydro-1-naphthoic acid (HCID 12598146)

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Grundinformationen

CAS: 1914-65-4
Standard-SMILES: O=C(O)C1CCCc2ccccc21
InChIKey: VDLWTJCSPSUGOA-UHFFFAOYSA-N
Summenformel: C11H12O2
Durchschnittliche Molmasse: 176,21 g/mol
Monoisotopische Masse: 176,08372962

Namen und Bezeichner

Bevorzugter Name: 1,2,3,4-Tetrahydro-1-naphthoic acid
IUPAC: 1,2,3,4-tetrahydronaphthalene-1-carboxylic acid
Englischer Name: 1,2,3,4-Tetrahydro-1-naphthoic acid
Summenformel: C11H12O2
Molmasse: 176.21

Namen und Synonyme

1,2,3,4-Tetrahydro-1-naphthoic acidRefChem:410515641-736-81914-65-41,2,3,4-tetrahydronaphthalene-1-carboxylic acid1-Naphthalenecarboxylic acid, 1,2,3,4-tetrahydro-Tetralin-1-carboxylic Acid1,2,3,4-Tetrahydro-naphthalene-1-carboxylic acidMFCD02179127CHEMBL816061,2,3,4-tetrahydro-1-naphthalenecarboxylic acid1,2,3,4-Tetrahedro-naphthoic acid

Weitere Namen anzeigen

Afobazole Impurity 41-Tetralincarboxylic acidPalonosetron interMediater A4-Tetrahydro-1-naphthoic acid1,2,3,4-TETRAHYDRO-1-NAPHTHOIC1,2,3,4-tetrahydro-naphthoic acid1,2,3,4-Tetrahydro-1-phthoic acid1,2,3,4-Tetrahydro-1-naphthoic ac

1,2,3,4-tetrahydronaphthalenecarboxylic acid(S)-1,2,3,4-Tetrahydronaphthoic acid1,2,3,4-Tetrahedronaphthoic acidtetrahydronaphthoic acidSCHEMBL242244F2191-0014SCHEMBL1567657SCHEMBL2122282

Datenbank-Bezeichner

CAS

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 13
Formalladung: 0
Komplexität: 200

Physikochemische Eigenschaften

Schmelzpunkt: 75 · 75-77°C
Siedepunkt: 135 °C/5mmHg · 135°C/5mmHg(lit.)
Dichte: 1.186 · 1.186±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Soluble in methanol, and chloroform.
pka: 4.28 · 4.28±0.20(Predicted)
Aggregatzustand: Solid
Farbe: White to Off-White
Major Application: pharmaceutical (small molecule)
InChI: InChI=1S/C11H12O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-2,4,6,10H,3,5,7H2,(H,12,13)
InChIKey: VDLWTJCSPSUGOA-UHFFFAOYSA-N
SMILES: C1(C(O)=O)C2=C(C=CC=C2)CCC1
CAS Datenbank: 1914 · 1914-65-4(CAS DataBase Reference)
EPA chemische Informationen: 1 · 1,2,3,4-Tetrahydro-1-naphthoic acid (1914-65-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (14.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, 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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.