3-Bromo-5-hydroxybenzoic acid

HCID 15735511CAS 140472-69-1

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Grundinformationen

Standard-SMILES: O=C(O)c1cc(O)cc(Br)c1
InChIKey: WGIBEMRBLBGETQ-UHFFFAOYSA-N
Summenformel: C7H5BrO3
Durchschnittliche Molmasse: 217,02 g/mol
Monoisotopische Masse: 215,94221

Namen und Bezeichner

Bevorzugter Name: 3-Bromo-5-hydroxybenzoic acid
IUPAC: 3-bromo-5-hydroxybenzoic acid
Englischer Name: 3-BROMO-5-HYDROXYBENZOIC ACID
Summenformel: C7H5BrO3
Molmasse: 217.02

Namen und Synonyme

3-Bromo-5-hydroxybenzoic acid140472-69-1DTXSID10577677RefChem:277584DTXCID70528448628-949-1MFCD06797980Benzoic acid, 3-bromo-5-hydroxy-3-BROMO-5-HYDROXYBENZOICACID3-bromo-5-hydroxy benzoic acid3-bromo-5-hydroxy-benzoic acid5-hydroxy-3-bromo-benzoic acid

Weitere Namen anzeigen

5-Hydroxy-3-bromobenzoic acid3-BroMo-5-hydroxybenzoic acid 97%

CHEMBL2146909BDBM503918153-Bromo-5-hydroxybenzoic acid, 97%AKOS015834264CS-W014828AB29744AS-19422B4740

Datenbank-Bezeichner

CAS: 140472-69-1
PubChem CID: 15735511
DTXSID: DTXSID10577677
ChEMBL: CHEMBL2146909
EC Number: 628-949-1

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,9
Polarare Oberfläche (TPSA): 57,5 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 1
Schwere Atome: 11
Formalladung: 0
Komplexität: 160

Physikochemische Eigenschaften

Schmelzpunkt: 237 · 237-241 °C
Siedepunkt: 388.1 · 388.1±32.0 °C(Predicted)
Dichte: 1.861 · 1.861±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 3.69 · 3.69±0.10(Predicted)
Farbe: White to Light yellow to Light orange
InChI: InChI=1S/C7H5BrO3/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3,9H,(H,10,11)
InChIKey: WGIBEMRBLBGETQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(O)=CC(Br)=C1
CAS Datenbank: 140472 · 140472-69-1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (95.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H400 (97.7%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 4 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 CategoriesAcute Tox. 3 (95.3%)；Aquatic Acute 1 (97.7%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 2918290090
risk_code: 22-50
hazard_code: Xn,N
safety_code: 61
hazard_class: 9
packing_group: III
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralAquatic Acute 1

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung3-Bromo-5-hydroxybenzoic acid is a polyfunctional benzoic acid compound. Its molecular structure contains a hydroxyl group, a carboxyl group and a bromine atom, which are key to the substance’s high chemical reactivity; it can be used in various chemical reaction systems, including substitution, transposition and esterification. Furthermore, it can serve as a pharmaceutical intermediate in the preparation of active substances such as Cbl-b inhibitors.

Verwenden3-Bromo-5-hydroxybenzoic acid is a carboxylic acid derivative and is used in organic synthesis.