3-Brom-4-hydroxybenzoesure

3-Bromo-4-hydroxybenzoic acid

HCID 84368

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Grundinformationen

CAS: 14348-41-5
Standard-SMILES: O=C(O)c1ccc(O)c(Br)c1
InChIKey: XMEQDAIDOBVHEK-UHFFFAOYSA-N
Summenformel: C7H5BrO3
Durchschnittliche Molmasse: 217,02 g/mol
Monoisotopische Masse: 215,94220612

Überblick

3-bromo-4-hydroxybenzoic acid is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid carrying an additional bromo substituent at position 3. It has a role as a bacterial xenobiotic metabolite and an algal metabolite. It is a monohydroxybenzoic acid and a member of bromobenzenes. It is functionally related to a benzoic acid. It is a conjugate acid of a 3-bromo-4-hydroxybenzoate.

Namen und Bezeichner

Bevorzugter Name: 3-Bromo-4-hydroxybenzoic acid
IUPAC: 3-bromo-4-hydroxybenzoic acid
Lokaler Name: 3-Brom-4-hydroxybenzoesure
Englischer Name: 3-BROMO-4-HYDROXYBENZOIC ACID HYDRATE
Summenformel: C7H5BrO3
Molmasse: 217.02

Namen und Synonyme

3-Bromo-4-hydroxybenzoic acid14348-41-5CHEBI:140241EINECS 238-299-7DTXSID90931899RefChem:93166DTXCID701360599238-299-7MFCD00017547Benzoic acid, 3-bromo-4-hydroxy-3-BROMO-4-HYDROXYBENZOIC ACID HYDRATE3 bromo 4 hydroxybenzoic acid

Weitere Namen anzeigen

RARECHEM AL BO 0750Safinamide Impurity 423-Bromo-4-Hydroxybenzoic3-BroMo-4-hydroxybenzoic Acid 3-Bromo-4-hydroxybenzoic acid, 98%,3-Bromo-4-hydroxybenzoic acid - [B71982]3-Bromo-4-hydroxybenzoic Acid Hydrate>

3-bromo-4-hydroxy-benzoic acid3-bromanyl-4-oxidanyl-benzoic acid3-Bromo-4-hydroxybenzoic acid, 97%SY007886B2739CS-0157135EN300-11807C21850

Datenbank-Bezeichner

CAS: 14348-41-5
PubChem CID: 84368
DTXSID: DTXSID90931899
ChEBI: CHEBI:140241
EC Number: 238-299-7
Nikkaji: J216.976B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
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

Experimentelle und physikochemische Eigenschaften

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 155 · 155-160 °C
Siedepunkt: 338.9 · 338.9±32.0 °C(Predicted)
Dichte: 1.861 · 1.861±0.06 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 4.18 · 4.18±0.10(Predicted)
Farbe: White to Almost white
InChI: 1S/C7H5BrO3/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3,9H,(H,10,11)
InChIKey: XMEQDAIDOBVHEK-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(O)c(Br)c1
CAS Datenbank: 14348 · 14348-41-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.