4-Isopropylanilin

4-Isopropylaniline

HCID 7464CAS 99-88-7
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Grundinformationen

Standard-SMILES
CC(C)c1ccc(N)cc1
InChIKey
LRTFPLFDLJYEKT-UHFFFAOYSA-N
Summenformel
C9H13N
Durchschnittliche Molmasse
135,21 g/mol
Monoisotopische Masse
135,10479942

Überblick

Para-isopropylaniline is a substituted aniline carrying an isopropyl group at position 4. It is a metabolite of isoproturon. It has a role as a bacterial xenobiotic metabolite and a marine xenobiotic metabolite.

Namen und Bezeichner

Bevorzugter Name
4-Isopropylaniline
IUPAC
4-propan-2-ylaniline
Lokaler Name
4-Isopropylanilin
Englischer Name
4-Isopropylaniline
Summenformel
C9H13N
Molmasse
135.21

Namen und Synonyme

4-ISOPROPYLANILINE99-88-7Cumidine4-Aminocumenep-Isopropylanilinep-Cumidine4-Amino-1-isopropylbenzenePARA-ISOPROPYLANILINE4-propan-2-ylaniline4-(1-methylethyl)anilinebeta-(4-Aminophenyl)propane0D54T7V7XL
Weitere Namen anzeigen
4-Isopropyl-phenylaminecumidinCUMIDENE4-Cumidine4-AMINOCUMOLP-AMINOCUMENE
NSC-7198CHEBI:43405DTXSID20243932RefChem:579535DTXCID50166423202-797-2682-629-64-(Propan-2-Yl)Aniline

Datenbank-Bezeichner

CAS
99-88-7
PubChem CID
7464
DTXSID
DTXSID20243932
ChEBI
CHEBI:43405
UNII
0D54T7V7XL
EC Number
202-797-2、682-629-6
Nikkaji
J11.624F

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2,2
Polarare Oberfläche (TPSA)
26 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
1
Frei drehbare Bindungen
1
Schwere Atome
10

Experimentelle und physikochemische Eigenschaften

Chemical ClassesNitrogen Compounds -> Amines, Aromatic
DrugsPharmaceuticals -> Listed in ZINC15
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Pesticides · 2 Einträge

Pesticide -> transformation product

Pesticides -> Herbicides -> Urea herbicides -> Phenylurea herbicides -> Transformation products

Physical DescriptionLiquid; [Merck Index] Clear dark red liquid; [Sigma-Aldrich MSDS]

Physikochemische Eigenschaften

Schmelzpunkt
-63 °C · -63 °C
Siedepunkt
226 · 226-227 °C/745 mmHg (lit.)
Dichte
0.989 g/mL · 0.989 g/mL at 25 °C (lit.)
Dampfdruck
10 Pa · 10Pa at 20℃
Brechungsindex
20 · n20/D 1.543(lit.)
Flammpunkt
198 °F · 198 °F

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

Warning

H302 (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.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

Gefahrenhinweise

Regulatory Information · 2 Einträge

Status: Active Update: 28-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/10013

Benzenamine, 4-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 Eintrag

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/day; This 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 burns; Toxic by ingestion, inhalation, and skin absorption; [ECHA REACH Registrations] A skin and strong eye irritant; May induce methemoglobinemia; [Sigma-Aldrich MSDS]

Hazard Classes and Categories · 3 Einträge

Acute Tox. 4 (16.7%)

Skin Irrit. 2 (100%)

Flammable liquids - Category 4

Toxikologische Informationen

Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect

Sicherheitsdaten

wgk
2
ridadr
UN 1993 / PGIII
hs_code
29214980
risk_code
36/37/38-20/21/22
hazard_code
Xi,Xn
hazard_note
Irritant

Chemie und Industrie

Verwendung und Herstellung

UsesUsed in the determination of tungsten; [Merck Index] Used in chemical synthesis; [IUCLID] Used to make fine and large scale chemicals; [ECHA REACH Registrations]
Use ClassificationPesticides -> Herbicides -> Urea herbicides -> Phenylurea herbicides -> Transformation products

Anwendungen

Verwenden4-Isopropylaniline was used in the hydroamination of phenylacetylene.

Vor- und nachgelagerte Produkte

Anbieter50 Anbieter

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
上海泰矶林实业有限公司02150630626 17717886015 · [email protected]
河北创海生物科技有限公司+86-86-13131129325 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A substituted aniline carrying an isopropyl group at position 4. It is a metabolite of isoproturon.

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