Bromterephthalsure

Bromoterephthalic acid

HCID 68513CAS 586-35-6

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Grundinformationen

Standard-SMILES: O=C(O)c1ccc(C(=O)O)c(Br)c1
InChIKey: QPBGNSFASPVGTP-UHFFFAOYSA-N
Summenformel: C8H5BrO4
Durchschnittliche Molmasse: 245,03 g/mol
Monoisotopische Masse: 243,93712074

Namen und Bezeichner

Bevorzugter Name: Bromoterephthalic acid
IUPAC: 2-bromoterephthalic acid
Lokaler Name: Bromterephthalsure
Englischer Name: 2-Bromoterephthalic acid
Summenformel: C8H5BrO4
Molmasse: 245.03

Namen und Synonyme

586-35-6Bromoterephthalic acidEINECS 209-572-8DTXSID50207320NSC 3985RefChem:570393DTXCID50129811209-572-8InChI=1/C8H5BrO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,(H,10,11)(H,12,132-Bromoterephthalic acid2-bromobenzene-1,4-dicarboxylic acid2-Bromo-terephthalic acid

Weitere Namen anzeigen

DK72742-BromoterephthaL2-BroMoterephthalicLABOTEST-BB LT004549962-BromotetraphenylquinoneBromoterephthalic Acid >2-Bromoterephthalicacid,97%2-BroMoterephthalic acid 95%

1,4-Benzenedicarboxylic acid, 2-bromo-MFCD000024032-Bromo-1,4-benzenedicarboxylic acidNSC-3985NSC3985CK2218STK387445BP-21371

Datenbank-Bezeichner

CAS: 586-35-6
PubChem CID: 68513
DTXSID: DTXSID50207320
UNII: 7D55SB5C2G
EC Number: 209-572-8
Nikkaji: J94.988D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,6
Polarare Oberfläche (TPSA): 74,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 228

Physikochemische Eigenschaften

Schmelzpunkt: 295 · 295-297 °C(lit.)
Siedepunkt: 421.6 · 421.6±40.0 °C(Predicted)
Dichte: 1.8281 · 1.8281 (rough estimate)
Brechungsindex: 1.449 · 1.4490 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 2.44 · 2.44±0.10(Predicted)
Aggregatzustand: powder to crystal
Farbe: White to Light yellow
Wasserlöslichkeit: Soluble in water.
BRN: 2616163 · 2616163
InChI: InChI=1S/C8H5BrO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey: QPBGNSFASPVGTP-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=CC=C(C(O)=O)C=C1Br
CAS Datenbank: 586 · 586-35-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (83.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 3 (83.3%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2811 6.1/PG 3
hs_code: 29173919
risk_code: 25-36/37/38
hazard_code: T,C,Xi
hazard_note: Corrosive
safety_code: 26-36-45-37/39
hazard_class: 6.1
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen

Verwenden2-Bromoterephthalic acid is used as a biochemical for proteomics research. It is an important raw material and intermediate used in organic synthesis, pharmaceuticals, dyes and agrochemicals.