Methyl 3-bromo-4-hydroxybenzoate

HCID 4778958

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Grundinformationen

CAS: 29415-97-2
Standard-SMILES: COC(=O)c1ccc(O)c(Br)c1
InChIKey: RKUNSPWAQIUGEZ-UHFFFAOYSA-N
Summenformel: C8H7BrO3
Durchschnittliche Molmasse: 231,04 g/mol
Monoisotopische Masse: 229,95785618

Namen und Bezeichner

Bevorzugter Name: Methyl 3-bromo-4-hydroxybenzoate
IUPAC: methyl 3-bromo-4-hydroxybenzoate
Englischer Name: Methyl 3-bromo-4-hydroxybenzoate
Summenformel: C8H7BrO3
Molmasse: 231.04

Namen und Synonyme

METHYL 3-BROMO-4-HYDROXYBENZOATE29415-97-2DTXSID20406525RefChem:354895DTXCID30357377681-681-7Benzoic acid, 3-bromo-4-hydroxy-, methyl esterC8H7BrO3MFCD06203850methyl3-bromo-4-hydroxybenzoatemethyl 3-bromo-4-hydroxy-benzoatemethyl-3-bromo-4-hydroxybenzoate

Weitere Namen anzeigen

EOS-61539Methyl 3-bromoMethyl 3-bromo-4-hydroxybMethyl 3-bromo-4-hydroxybenzoaMethyl3-bromo-4-hydroxybenzoate,98%Methyl 3-bromo-4-hydroxybenzoayl)carbaMate

3-bromo-4-hydroxybenzoic acid methyl esterSCHEMBL382159SCHEMBL295508172-bromo-4-methoxycarbonyl phenolMethyl 4-hydroxy-3-bromobenzoateMethyl 3-bromo-4- hydroxybenzoateBBL023237ICCB1_000055

Datenbank-Bezeichner

CAS: 29415-97-2
PubChem CID: 4778958
DTXSID: DTXSID20406525
EC Number: 681-681-7
Nikkaji: J876.374G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 172

Physikochemische Eigenschaften

Schmelzpunkt: 108 · 108-110℃
Siedepunkt: 283.1 · 283.1±20.0 °C(Predicted)
Dichte: 1.627 · 1.627±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly)
pka: 6.82 · 6.82±0.18(Predicted)
Aggregatzustand: solid
Farbe: White
InChI: InChI=1S/C8H7BrO3/c1-12-8(11)5-2-3-7(10)6(9)4-5/h2-4,10H,1H3
InChIKey: RKUNSPWAQIUGEZ-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(O)C(Br)=C1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (16.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 6 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. 3 (16.7%)

Sicherheitsdaten

wgk: WGK 3
ridadr: UN2811
hs_code: 2918290090
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

VerwendenA reactant used in the preparation of selective inhibitors. In unsymmetrical Ullman reaction between methyl 5bromovanillate (II) and methyl 3-bromo-4-hydroxybenzoate (III) yielded all the three possible dicarbomethoxy-dibenzo-pdioxms which were separated by repeated chromatography over silica gel. A phosphorus- and bromine-containing bifunctional monomer has been prepared from bis(chloromethyl)methylphosphine oxide and the sodium salt of methyl 3-bromo-4-hydroxybenzoate.