2,5-Dibrombenzoesure

2,5-Dibromobenzoic acid

HCID 11891CAS 610-71-9

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Grundinformationen

Standard-SMILES: O=C(O)c1cc(Br)ccc1Br
InChIKey: SQQKOTVDGCJJKI-UHFFFAOYSA-N
Summenformel: C7H4Br2O2
Durchschnittliche Molmasse: 279,91 g/mol
Monoisotopische Masse: 277,8578

Namen und Bezeichner

Bevorzugter Name: 2,5-Dibromobenzoic acid
IUPAC: 2,5-dibromobenzoic acid
Lokaler Name: 2,5-Dibrombenzoesure
Englischer Name: 2,5-Dibromobenzoic acid
Summenformel: C7H4Br2O2
Molmasse: 279.91

Namen und Synonyme

2,5-Dibromobenzoic acid610-71-9BENZOIC ACID, 2,5-DIBROMO-AL6IIX5WZYNSC 190697UNII-AL6IIX5WZYBRN 1868193EINECS 210-234-7SQQKOTVDGCJJKI-UHFFFAOYSA-NSC-190697DTXSID302098624-09-00-01027 (Beilstein Handbook Reference)

Weitere Namen anzeigen

5-DibroMobenzoic acid2,5-dibromo-benzoicaciDapagliflozin Impurity P2,5-DibroMobenyoic, Acid2,5-DibromobenzoicAcid>2,5- twobroMo benzoic acid2,5-Dibromobenzoicacid,95%Dapagliflozin Impurity N15

RefChem:82774DTXCID80132353InChI=1/C7H4Br2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)SQQKOTVDGCJJKI-UHFFFAOYSA-NMFCD00016494SCHEMBL5709062,5-Dibromobenzoic acid, 96%CS-W002104

Datenbank-Bezeichner

CAS: 610-71-9
PubChem CID: 11891
DTXSID: DTXSID30209862
UNII: AL6IIX5WZY
EC Number: 210-234-7
Nikkaji: J73.936G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,7
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 161

Physikochemische Eigenschaften

Schmelzpunkt: 156 · 156-159 °C(lit.)
Siedepunkt: 344.6 · 344.6±32.0 °C(Predicted)
Dichte: 1.9661 · 1.9661 (rough estimate)
Brechungsindex: 1.497 · 1.4970 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 2.46 · 2.46±0.10(Predicted)
Farbe: White to Yellow to Orange
BRN: 1868193 · 1868193
Major Application: food and beverages
InChI: InChI=1S/C7H4Br2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
InChIKey: SQQKOTVDGCJJKI-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(Br)=CC=C1Br
CAS Datenbank: 610 · 610-71-9(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2,5-Dibromobenzoic acid(610-71-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 51 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (98%)

Sicherheitsdaten

wgk: 3
hs_code: 29163990
RTECS-Nr.: DG6290000
risk_code: 36/37/38
hazard_code: Xi,C
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2,5-Dibromobenzoic Acid is an intermediate used to prepare benzo[c]chromenone and benzo[c]chromene derivatives as estrogen β-receptor-selective agonists in comparison with effusol and estradiol. It is also used in the synthesis of aminopyridine-based c-Jun N-terminal kinase inhibitors with cellular activity and minimal cross-kinase activity.