3-Amino-4-Bromobenzoic Acid

HCID 3418752

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Grundinformationen

CAS: 2840-29-1
Standard-SMILES: Nc1cc(C(=O)O)ccc1Br
InChIKey: TZFJADFQEBASQU-UHFFFAOYSA-N
Summenformel: C7H6BrNO2
Durchschnittliche Molmasse: 216,03 g/mol
Monoisotopische Masse: 214,95819053

Namen und Bezeichner

Bevorzugter Name: 3-Amino-4-Bromobenzoic Acid
IUPAC: 3-amino-4-bromobenzoic acid
Englischer Name: 3-Amino-4-bromobenzoic acid
Summenformel: C7H6BrNO2
Molmasse: 216.03

Namen und Synonyme

3-amino-4-bromobenzoic acid2840-29-1DTXSID00392316RefChem:92893DTXCID10343177628-501-5MFCD005791063-amino-4-bromo-benzoic AcidBenzoic acid, 3-amino-4-bromo-SCHEMBL30314823-Amino-4-bromobenzoic acid, 97%STL376149

Weitere Namen anzeigen

3-Amino-4-bromobenzoic Acid >3-Amino-4-bromobenzoic acid 97%3-Amino-4-bromobenzoic acid, 97%,3-Amino-4-bromobenzoic acid USP/EP/BP

AC-4794SY009233EN300-1202643-Amino-4-bromobenzoicacid4-Brom-3-aminobenzoesaureCHEMBL4890430SCHEMBL29940911ALBB-026895

Datenbank-Bezeichner

CAS: 2840-29-1
PubChem CID: 3418752
DTXSID: DTXSID00392316
ChEMBL: CHEMBL4890430
EC Number: 628-501-5
Nikkaji: J26.949B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 163

Physikochemische Eigenschaften

Schmelzpunkt: 226 · 226-230 °C
Siedepunkt: 371 · 371.0±32.0 °C(Predicted)
Dichte: 1.793 · 1.793±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Aggregatzustand: powder to crystalline
pka: 4.13 · 4.13±0.10(Predicted)
Farbe: White to Light yellow to Light orange
Major Application: peptide synthesis
InChI: 1S/C7H6BrNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,9H2,(H,10,11)
InChIKey: TZFJADFQEBASQU-UHFFFAOYSA-N
SMILES: Nc1cc(ccc1Br)C(O)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (95.2%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 42 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. 3 (95.2%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 29224999
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26-36/37
hazard_class: 6.1
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden3-Amino-4-bromobenzoic acid is a benzoic acid derivative used in peptide synthesis. The use of 3-Amino-4-bromobenzoic acid as a raw material can be used in the preparation of Ansamitocin Libraries.