2-Naphthylessigsure

2-Naphthaleneacetic acid

HCID 11393CAS 581-96-4

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Grundinformationen

Standard-SMILES: O=C(O)Cc1ccc2ccccc2c1
InChIKey: VIBOGIYPPWLDTI-UHFFFAOYSA-N
Summenformel: C12H10O2
Durchschnittliche Molmasse: 186,21 g/mol
Monoisotopische Masse: 186,06807956

Überblick

2-naphthylacetic acid is a naphthylacetic acid carrying a carboxy group at position 2.

Namen und Bezeichner

Bevorzugter Name: 2-Naphthaleneacetic acid
IUPAC: 2-naphthalen-2-ylacetic acid
Lokaler Name: 2-Naphthylessigsure
Englischer Name: 2-Naphthylacetic acid
Summenformel: C12H10O2
Molmasse: 186.21

Namen und Synonyme

2-Naphthylacetic acid581-96-42-NAPHTHALENEACETIC ACIDBetoxan2-(2-Naphthyl)acetic acidbeta-Naphthylacetic acid2-naphthalen-2-ylacetic acidbeta-Naphthaleneacetic acidNaphthalen-2-ylacetic acidNSC-301202H99Z0CECHEBI:37837

Weitere Namen anzeigen

β-naphthylacetic acidβ-Naphthaleneacetic acid2-NAANSC301NSC 301BETA-NAAAURORA 91672-naphthylacetic

DTXSID20206825RefChem:477126DTXCID50129316209-475-02-(Naphthalen-2-Yl)Acetic AcidMFCD00004126beta-Naphthaleneacetate.beta.-Naphthaleneacetic acid

Datenbank-Bezeichner

CAS: 581-96-4
PubChem CID: 11393
DTXSID: DTXSID20206825
ChEMBL: CHEMBL948
ChEBI: CHEBI:37837
UNII: 202H99Z0CE
EC Number: 209-475-0
Nikkaji: J135.427B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 212

Experimentelle und physikochemische Eigenschaften

LogP2.81

Physikochemische Eigenschaften

Schmelzpunkt: 141 · 141-143 °C (lit.)
Siedepunkt: 280.69 °C · 280.69°C (rough estimate)
Dichte: 1.1032 · 1.1032 (rough estimate)
Brechungsindex: 1.601 · 1.6010 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 50 mg/mL, · acetone: 50 mg/mL, clear
pka: 1 · pK1:4.256 (25°C)
Aggregatzustand: Crystalline Powder or Flakes
Farbe: White to almost white
Wasserlöslichkeit: insoluble
BRN: 973396 · 973396
InChI: InChI=1S/C12H10O2/c13-12(14)8-9-5-6-10-3-1-2-4-11(10)7-9/h1-7H,8H2,(H,13,14)
InChIKey: VIBOGIYPPWLDTI-UHFFFAOYSA-N
SMILES: C1=C2C(C=CC=C2)=CC=C1CC(O)=O
CAS Datenbank: 581 · 581-96-4(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Naphthaleneacetic acid(581-96-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (97.9%): Causes skin irritation [Warning Skin corrosion/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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information2-Naphthaleneacetic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (97.9%)

Sicherheitsdaten

wgk: 3
hs_code: 29163900
RTECS-Nr.: QJ0876000
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36-24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2-Naphthylacetic acid can be used to synthesize hydrolase inhibitors. It can also be utilized for developingγ-dipeptide derivatives that can bind human somatostatin receptors.