3-Methylisochinolin

3-Methylisoquinoline

HCID 14306CAS 1125-80-0

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Grundinformationen

Standard-SMILES: Cc1cc2ccccc2cn1
InChIKey: FVVXWRGARUACNW-UHFFFAOYSA-N
Summenformel: C10H9N
Durchschnittliche Molmasse: 143,18 g/mol
Monoisotopische Masse: 143,07349929

Namen und Bezeichner

Bevorzugter Name: 3-Methylisoquinoline
IUPAC: 3-methylisoquinoline
Lokaler Name: 3-Methylisochinolin
Englischer Name: 3-Methylisoquinoline
Summenformel: C10H9N
Molmasse: 143.19

Namen und Synonyme

3-MethylisoquinolineIsoquinoline, 3-methyl-NSC 475UNII-4QUO6NYB5J4QUO6NYB5JNSC 4619EINECS 214-412-5BRN 0110357AI3-61888NSC-475NSC-4619METHYLISOQUINOLINE, 3-

Weitere Namen anzeigen

3-methyl-isoquinolin3-(Bromomethyl)isoquinoline3-Methylisoquinoline in isooctane3-METHYLISOQUINOLINE ISO 9001：2015 REACH

DTXSID20751805-20-07-00410 (Beilstein Handbook Reference)Isoquinoline, 3methylRefChem:94922DTXCID6033297214-412-5FVVXWRGARUACNW-UHFFFAOYSA-NInChI=1/C10H9N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-7H,1H

Datenbank-Bezeichner

CAS: 1125-80-0
PubChem CID: 14306
DTXSID: DTXSID2075180
ChEMBL: CHEMBL191667
ChEBI: CHEBI:181429
UNII: 4QUO6NYB5J
EC Number: 214-412-5
Nikkaji: J43.385C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 12,9 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 0
Schwere Atome: 11
Formalladung: 0
Komplexität: 133

Experimentelle und physikochemische Eigenschaften

Vapor Pressure0.00952 [mmHg]

Kovats Retention Index1322；1313

Physikochemische Eigenschaften

Schmelzpunkt: 63 · 63-65 °C(lit.)
Siedepunkt: 251 °C · 251 °C(lit.)
Dichte: 1.0584 · 1.0584 (estimate)
Brechungsindex: 1.6152 · 1.6152 (estimate)
pka: 5.66 · 5.66±0.30(Predicted)
Wasserlöslichkeit: 919 mg/L · 919mg/L(20 ºC)
InChI: 1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-7H,1H3
InChIKey: FVVXWRGARUACNW-UHFFFAOYSA-N
SMILES: Cc1cc2ccccc2cn1
CAS Datenbank: 1125 · 1125-80-0(CAS DataBase Reference)
NIST chemische Informationen: 3 · Isoquinoline, 3-methyl-(1125-80-0)
EPA chemische Informationen: 3 · Isoquinoline, 3-methyl- (1125-80-0)

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 (100%): 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 52 reports by companies from 5 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

Hazards SummaryAn irritant; [Sigma-Aldrich MSDS] See Quinoline.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)

Sicherheitsdaten

wgk: 3
hs_code: 29334900
RTECS-Nr.: NX2000000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

BeschreibungThe metabolites of 3-methylisoquinoline were separated by adsorption and reversed-phase high-performance liquid chromatography (HPLC).

Verwenden3-Methylisoquinoline was used to prepare 3-aminoisoquinoline.