2-(1-methyl-1H-indol-3-yl)acetic acid

HCID 254166

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 1912-48-7
Standard-SMILES: Cn1cc(CC(=O)O)c2ccccc21
InChIKey: NAIPEFIYIQFVFC-UHFFFAOYSA-N
Summenformel: C11H11NO2
Durchschnittliche Molmasse: 189,21 g/mol
Monoisotopische Masse: 189,07897859

Namen und Bezeichner

Bevorzugter Name: 2-(1-methyl-1H-indol-3-yl)acetic acid
IUPAC: 2-(1-methylindol-3-yl)acetic acid
Englischer Name: 1-Methyl-3-indoleacetic acid
Summenformel: C11H11NO2
Molmasse: 189.21

Namen und Synonyme

2-(1-methyl-1H-indol-3-yl)acetic acidRefChem:451048693-051-91912-48-71-Methyl-3-indoleacetic acid2-(1-methylindol-3-yl)acetic acid1-methylindole-3-acetic acid1h-indole-3-acetic acid, 1-methyl-MFCD00130160(1-methyl-1h-indol-3-yl)acetic acid(1-methyl-3-indolyl)acetic acidF1920-0023

Weitere Namen anzeigen

NSC 78007RARECHEM AH BS 0119IFLAB-BB F1920-00232-(1-methylindol-3-yl)aceticaci1-METHYL-3-INDOLEACETIC ACID 98%2-(N-Methylindole-3-yl)acetic acid

1-methyl-1H-indole-3-acetic acid3VYNSC78007(1-methyl-1{H}-indol-3-yl)acetic acidNCIOpen2_000867Oprea1_357939N-methyl-3-indoleacetic acidCHEMBL85031

Datenbank-Bezeichner

CAS: 1912-48-7
PubChem CID: 254166
DTXSID: DTXSID20291791
ChEMBL: CHEMBL85031
EC Number: 693-051-9
Nikkaji: J885.351G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 42,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 14
Formalladung: 0
Komplexität: 229

Physikochemische Eigenschaften

Schmelzpunkt: 126 · 126-128 °C (lit.)
Siedepunkt: 392 · 392.0±17.0 °C(Predicted)
Dichte: 1.2 · 1.20±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform, Methanol
pka: 4.53 · 4.53±0.30(Predicted)
Aggregatzustand: Crystalline Powder
Farbe: White to tan
InChI: InChI=1S/C11H11NO2/c1-12-7-8(6-11(13)14)9-4-2-3-5-10(9)12/h2-5,7H,6H2,1H3,(H,13,14)
InChIKey: NAIPEFIYIQFVFC-UHFFFAOYSA-N
SMILES: N1(C)C2=C(C=CC=C2)C(CC(O)=O)=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 2933998090
risk_code: 22-37/38-41
hazard_code: Xn
safety_code: 26-39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden1-Methylindole-3-acetic Acid is a N-methylated derivative of Indole-3-acetic acid, a natural auxin, with plant growth regulating activity.