4-Isopropylanilin

CUMIDINE · P-CUMIDINE · P-ISOPROPYLANILINE · 4-Isopropyl-phenylamine · cumidin · CUMIDENE · 4-Cumidine · 4-AMINOCUMOL

Identifikatoren & physikalische Daten

CAS No.	99-88-7
Summenformel	C9H13N
Durchschnittliche Molmasse	135,21 g/mol
Monoisotopische Masse	135,10479942 g/mol
SMILES	CC(C)c1ccc(N)cc1
InChIKey	LRTFPLFDLJYEKT-UHFFFAOYSA-N
PubChem CID	7464
ChEBI	CHEBI:43405
EC No.	202-797-2
DTXSID	DTXSID20243932
Lokaler Name	4-Isopropylanilin

Chemische & physikalische Eigenschaften

XLogP	2,2
Polarare Oberfläche (TPSA)	26
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	1
Frei drehbare Bindungen	1
Schwere Atome	10
Formalladung	0
Komplexität	90,9
Stoffklassen	Nitrogen Compounds -> Amines, Aromatic
Arzneimittel	Pharmaceuticals -> Listed in ZINC15
SpringerMaterials Properties	13C nuclear magnetic resonance spectrum
Pestizide	Pesticide -> transformation productPesticides -> Herbicides -> Urea herbicides -> Phenylurea herbicides -> Transformation products
Physical Description	Liquid[Merck Index] Clear dark red liquid[Sigma-Aldrich MSDS]
Schmelzpunkt	-63 °C
Siedepunkt	226-227 °C/745 mmHg (lit.)
Dichte	0.989 g/mL at 25 °C (lit.)
Dampfdruck	10Pa at 20℃
Brechungsindex	n20/D 1.543(lit.)
Flammpunkt	198 °F
Lagerbedingungen	Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit	H2O: insoluble
Aggregatzustand	Liquid
pKa (Säurekonstante)	5.01±0.10(Predicted)
Farbe	Clear pale brown to red-brown
pH	7 (2.2g/l, H2O, 20℃)
Merck	14,2620
BRN	1930544
InChI	1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
InChIKey	LRTFPLFDLJYEKT-UHFFFAOYSA-N
SMILES	CC(C)c1ccc(N)cc1
LogP (Verteilungskoeffizient)	2.49
CAS Datenbank	99-88-7(CAS DataBase Reference)
NIST chemische Informationen	4-Isopropylaniline(99-88-7)

Sicherheit & Vorschriften

GHS-Einstufung	WarningH302 (16.7%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Regulatorische Informationen	Status: Active Update: 28-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/10013Benzenamine, 4-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Gefahrenübersicht	Hematological changes (including increased methemoglobin), increased spleen and liver weights, and histopathological changes of the bone marrow, spleen, and liver observed in oral repeated dose/reproductive/developmental study of rats with NOEL for parental animals of 6 mg/kg/dayThis study also demonstrated decreased pup body weights and viability on day 4 of lactation but no evidence of reproductive toxicity[JECDB] May induce methemoglobinemia[IUCLID] Causes burnsToxic by ingestion, inhalation, and skin absorption[ECHA REACH Registrations] A skin and strong eye irritantMay induce methemoglobinemia[Sigma-Aldrich MSDS]
Hazard Classes and Categories	Acute Tox. 4 (16.7%)Skin Irrit. 2 (100%)Flammable liquids - Category 4
Unerwünschte Wirkungen	Methemoglobinemia - The presence of increased methemoglobin in the bloodthe compound is classified as secondary toxic effect
Wassergefährdungsklasse (WGK)	2
UN-Transportnummer	UN 1993 / PGIII
Zollcode	29214980
R-Sätze (R)	36/37/38-20/21/22
Gefahrensymbole	Xi,Xn
hazard_note	Irritant
Sicherheitshinweise (S)	26-36-36/37
Lagerklasse	10 - Combustible liquids
Gefahrenklasse	Eye Irrit. 2Skin Irrit. 2STOT SE 3

Anwendungen & Verwendung

Verwenden

4-Isopropylaniline was used in the hydroamination of phenylacetylene.