Methyl 4-bromo-2-hydroxybenzoate

HCID 13983552CAS 22717-56-2

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Grundinformationen

Standard-SMILES: COC(=O)c1ccc(Br)cc1O
InChIKey: JEMVEVUWSJXZMX-UHFFFAOYSA-N
Summenformel: C8H7BrO3
Durchschnittliche Molmasse: 231,04 g/mol
Monoisotopische Masse: 229,95786

Namen und Bezeichner

Bevorzugter Name: Methyl 4-bromo-2-hydroxybenzoate
IUPAC: methyl 4-bromo-2-hydroxybenzoate
Englischer Name: Methyl 4-bromo-2-hydroxybenzoate
Summenformel: C8H7BrO3
Molmasse: 231.04

Namen und Synonyme

methyl 4-bromo-2-hydroxybenzoate22717-56-24-BROMO-2-HYDROXYBENZOIC ACID METHYL ESTERDTXSID80553807RefChem:816248DTXCID20504590607-144-9methyl 4-bromo-2-hydroxybenzenecarboxylatemethyl 4-bromosalicylateMFCD07780736Methyl4-bromo-2-hydroxybenzoateBenzoic acid, 4-bromo-2-hydroxy-, methyl ester

Weitere Namen anzeigen

SCHEMBL1378325JEMVEVUWSJXZMX-UHFFFAOYSA-Nmethyl 4-bromo-2-hydroxy-benzoateCL8561SBB097689AKOS005072188CS-W004803DA-0608

Datenbank-Bezeichner

CAS: 22717-56-2
PubChem CID: 13983552
DTXSID: DTXSID80553807
EC Number: 607-144-9

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
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: 41 · 41-42°
Siedepunkt: 284.7 · 284.7±20.0 °C(Predicted)
Dichte: 1.627 · 1.627±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
pka: 8.79 · 8.79±0.10(Predicted)
Aggregatzustand: solid
InChI: InChI=1S/C8H7BrO3/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4,10H,1H3
InChIKey: JEMVEVUWSJXZMX-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(Br)C=C1O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H301 (33.3%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (33.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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 3 reports by companies from 3 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 (33.3%)；Acute Tox. 4 (66.7%)；Skin Irrit. 2 (33.3%)；Eye Irrit. 2A (33.3%)；STOT SE 3 (66.7%)

Sicherheitsdaten

wgk: WGK 3
hs_code: 2916310090
hazard_class: IRRITANT
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 Oral