Methyl 2-Amino-4-bromobenzoate

HCID 17871390

Notizen Reaktionen

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

CAS: 135484-83-2
Standard-SMILES: COC(=O)c1ccc(Br)cc1N
InChIKey: MMSODGJNFCCKAZ-UHFFFAOYSA-N
Summenformel: C8H8BrNO2
Durchschnittliche Molmasse: 230,06 g/mol
Monoisotopische Masse: 228,9738406

Namen und Bezeichner

Bevorzugter Name: Methyl 2-Amino-4-bromobenzoate
IUPAC: methyl 2-amino-4-bromobenzoate
Englischer Name: Methyl 2-amino-4-bromobenzoate
Summenformel: C8H8BrNO2
Molmasse: 230.06

Namen und Synonyme

Methyl 2-amino-4-bromobenzoate135484-83-2DTXSID90591412RefChem:157287DTXCID40542176695-962-7methyl 4-bromo-2-aminobenzoateMethyl 4-bromoanthranilate2-AMINO-4-BROMOBENZOIC ACID METHYL ESTERMFCD07783014methyl-2-amino-4-bromobenzoatemethyl 2-amino-4-bromo-benzoate

Weitere Namen anzeigen

Ethyl 2-aMino-4-broMobenzoateMethyl 2-amino-4-bromobenzoat8031 4-BROMO-2-AMINO BENZOIC ACID METHYL ESTER5-Bromo-2-(methoxycarbonyl)aniline, Methyl 4-bromoanthranilate

2-Amino-4-bromo-benzoic acid methyl ester4-Bromo-2-aminobenzoic acid methyl esterBENZOIC ACID, 2-AMINO-4-BROMO-, METHYL ESTER4-BROMO-2-AMINO BENZOIC ACID METHYL ESTERmethyl2-amino-4-bromobenzoateSCHEMBL148598SBB053695AKOS005258874

Datenbank-Bezeichner

CAS: 135484-83-2
PubChem CID: 17871390
DTXSID: DTXSID90591412
EC Number: 695-962-7
Nikkaji: J3.103.865K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,4
Polarare Oberfläche (TPSA): 52,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 174

Physikochemische Eigenschaften

Schmelzpunkt: 77 · 77-79°C
Siedepunkt: 319.3 · 319.3±22.0 °C(Predicted)
Dichte: 1.578 · 1.578±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C(protect from light)
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 1.33 · 1.33±0.10(Predicted)
Farbe: White to Light yellow to Light orange
InChI: 1S/C8H8BrNO2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,10H2,1H3
InChIKey: MMSODGJNFCCKAZ-UHFFFAOYSA-N
SMILES: COC(C1=CC=C(C=C1N)Br)=O
CAS Datenbank: 135484 · 135484-83-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

Sicherheitsdaten

hs_code: 2921420090
hazard_code: Xi
hazard_note: Irritant
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenMethyl 2-amino-4-bromobenzoate is a chemical intermediate in organic synthesis, producing agrochemicals and dyes. It acts as a building block for synthesising various compounds due to its reactivity and ability to undergo substitution reactions. At the molecular level, Methyl 2-amino-4-bromobenzoate participates in nucleophilic aromatic substitution reactions, where the amino group and the bromine atom play a role in the substitution process. Methyl 2-Amino-4-Bromobenzoate′s mechanism of action involves its participation in forming new chemical bonds, creating more complex molecules with specific structural and functional properties. Methyl 2-amino-4-bromobenzoate is a versatile chemical for constructing diverse chemical structures, contributing to the exploration of new compounds with potential applications in various fields.