4-Bromo-2-methoxyaniline

HCID 459257CAS 59557-91-4

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Grundinformationen

Standard-SMILES: COc1cc(Br)ccc1N
InChIKey: WRFYIYOXJWKONR-UHFFFAOYSA-N
Summenformel: C7H8BrNO
Durchschnittliche Molmasse: 202,05 g/mol
Monoisotopische Masse: 200,97892598

Namen und Bezeichner

Bevorzugter Name: 4-Bromo-2-methoxyaniline
IUPAC: 4-bromo-2-methoxyaniline
Englischer Name: 4-BROMO-2-METHOXY-PHENYLAMINE
Summenformel: C7H8BrNO
Molmasse: 202.05

Namen und Synonyme

4-bromo-2-methoxyaniline59557-91-44-bromo-2-methoxybenzenamineDTXSID50332621RefChem:519743DTXCID40283714641-300-74-Bromo-2-methoxy-phenylamine2-Amino-5-bromoanisole4-Bromo-o-anisidine2-methoxy-4-bromoaniline4-bromo-2-methoxy-aniline

Weitere Namen anzeigen

Meta Bromo Anisidine4-bromo-2-mehtoxyanilineo-Anisidine,4-bromo- (6CI)4-Bromo-2-methoxyaniline >4-Bromo-2-methoxyaniline 99%4-bromo-2-methoxyAniline,98%

MFCD012042664-bromo-2-methoxyphenylamineEN300-121196Benzenamine, 4-bromo-2-methoxy-4-bromo-2-methoxy anilineSCHEMBL1551134-bromo-2-(methyloxy)anilineorb2940176

Datenbank-Bezeichner

CAS: 59557-91-4
PubChem CID: 459257
DTXSID: DTXSID50332621
ChEMBL: CHEMBL4991363
EC Number: 641-300-7
Nikkaji: J1.108.476A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 35,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 110

Physikochemische Eigenschaften

Schmelzpunkt: 59 °C · 59 °C
Siedepunkt: 250.4 · 250.4±20.0 °C(Predicted)
Dichte: 1.531 · 1.531±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: Soluble in methanol.
pka: 3.83 · 3.83±0.10(Predicted)
Aggregatzustand: solid
Farbe: White to Orange to Green
InChI: InChI=1S/C7H8BrNO/c1-10-7-4-5(8)2-3-6(7)9/h2-4H,9H2,1H3
InChIKey: WRFYIYOXJWKONR-UHFFFAOYSA-N
SMILES: C1(N)=CC=C(Br)C=C1OC
CAS Datenbank: 59557 · 59557-91-4(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (88.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P272, P273, P280, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 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 (88.6%)

Sicherheitsdaten

wgk: 3
ridadr: UN2811/6.1/IIIPG
hs_code: 2922290090
risk_code: 22-43-52
hazard_code: Xn
safety_code: 36/37
hazard_class: 6.1
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 2Skin Sens. 1

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-Bromo-2-methoxyaniline is used as a reagent in the synthesis of 3,5-diamino-1,2,4-triazole ureas as potent anaplastic lymphoma kinase (ALK) inhibitors. It is also used as a reagent in the synthesis of chroman-3-amides as potent Rho kinase inhibitors. It is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff fields.