1,2,3,4-Tetrahydro-2-naphthoesaeure

1,2,3,4-Tetrahydro-2-naphthoic acid

HCID 101370CAS 53440-12-3

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Grundinformationen

Standard-SMILES: O=C(O)C1CCc2ccccc2C1
InChIKey: NTAGXJQHJQUOOA-UHFFFAOYSA-N
Summenformel: C11H12O2
Durchschnittliche Molmasse: 176,21 g/mol
Monoisotopische Masse: 176,08372962

Namen und Bezeichner

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

Namen und Synonyme

1,2,3,4-Tetrahydro-2-naphthoic acid53440-12-3EINECS 258-553-02-Naphthalenecarboxylic acid, 1,2,3,4-tetrahydro-Tetrahydro-.beta.-naphthoic acidNSC 4086081,2,3,4-Tetrahydro-.beta.-naphthoic acidRefChem:71305Tetrahydro-beta-naphthoic acid1,2,3,4-Tetrahydro-beta-naphthoic acid258-553-0NTAGXJQHJQUOOA-UHFFFAOYSA-N

Weitere Namen anzeigen

Aminolevulinic Acid Impurity 82-Carboxy-1,2,3,4-tetrahydronaphthalene1,2,3,4-Tetrahydro-2-naphthoic acid 98%1,2,3,4-Tetrahydro-2-naphthoic acid,98%(2R)-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid

1,2,3,4-tetrahydronaphthalene-2-carboxylic acidTetralin-2-carboxylic acid1,2,3,4-Tetrahydro-2-naphthalenecarboxylic acidMFCD000017411,2,3,4-tetrahydro-naphthalene-2-carboxylic acidNSC408608SCHEMBL367535orb3031527

Datenbank-Bezeichner

CAS: 53440-12-3
PubChem CID: 101370
DTXSID: DTXSID10871425
EC Number: 258-553-0
Nikkaji: J267.348G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
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: 93 · 93-96 °C (lit.)
Siedepunkt: 267.83 °C · 267.83°C (rough estimate)
Dichte: 1.0558 · 1.0558 (rough estimate)
Brechungsindex: 1.5425 · 1.5425 (estimate)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: liquid
pka: 4.57 · 4.57±0.20(Predicted)
BRN: 2050435 · 2050435
InChI: InChI=1S/C11H12O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-4,10H,5-7H2,(H,12,13)
InChIKey: NTAGXJQHJQUOOA-UHFFFAOYSA-N
SMILES: C1C2=C(C=CC=C2)CCC1C(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 (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 41 reports by companies from 4 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 (97.6%)

Sicherheitsdaten

wgk: 3
hs_code: 2916399090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden1,2,3,4-Tetrahydro-2-naphthoic Acid is used as a reagent in organic synthesis of several compounds including that of N-acyl-5-methyl-3(2H)-isoxazolone derivatives which show high potential as fungicides.