Brombernsteinsure

Bromosuccinic acid

HCID 73557CAS 923-06-8

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Grundinformationen

Standard-SMILES: O=C(O)CC(Br)C(=O)O
InChIKey: QQWGVQWAEANRTK-UHFFFAOYSA-N
Summenformel: C4H5BrO4
Durchschnittliche Molmasse: 196,98 g/mol
Monoisotopische Masse: 195,93712074

Überblick

Bromosuccinic acid is a dicarboxylic acid that is succinic acid substituted at position 2 by a bromine atom. It is a 2-bromocarboxylic acid and a dicarboxylic acid. It is functionally related to a succinic acid. It is a conjugate acid of a bromosuccinate.

Namen und Bezeichner

Bevorzugter Name: Bromosuccinic acid
IUPAC: 2-bromobutanedioic acid
Lokaler Name: Brombernsteinsure
Englischer Name: Bromosuccinic acid
Summenformel: C4H5BrO4
Molmasse: 196.98

Namen und Synonyme

Bromosuccinic acid2-Bromosuccinic acid923-06-8Monobromosuccinic acidDL-bromosuccinic acidRS-bromosuccinic acid(+-)-bromosuccinic acidO3K54IBV7FCHEBI:73712NSC-2278722-bromobutanedioic acid;2-bromosuccinic acidRefChem:917613

Weitere Namen anzeigen

BromobutanedioicaicdMonobromosuccinicacidBromosuccinicacid,96%BroMosuccinic acid 98%

213-087-72-bromobutanedioic acidButanedioic acid, bromo-Bromobutanedioic acidSuccinic acid, bromo-MFCD00004213Bromosuccinic acid, 98%NSC 227872

Datenbank-Bezeichner

CAS: 923-06-8
PubChem CID: 73557
DTXSID: DTXSID70870797
ChEBI: CHEBI:73712
UNII: O3K54IBV7F
EC Number: 213-087-7
Nikkaji: J5.215I、J552E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,1
Polarare Oberfläche (TPSA): 74,6 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 9
Formalladung: 0
Komplexität: 133

Experimentelle und physikochemische Eigenschaften

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Halogenated fatty acids [FA0109]

Physikochemische Eigenschaften

Schmelzpunkt: 161 · 161-163 °C(lit.)
Siedepunkt: 255 ℃ · 255℃
Dichte: 2.073 · 2.073
Brechungsindex: 1.462 · 1.4620 (estimate)
Flammpunkt: 108 ℃ · 108℃
storage temp.: Refrigerator
Löslichkeit: Insoluble in ether.
pka: 1 · pK1: 2.55;pK2: 4.41 (25°C)
Aggregatzustand: Solid
Farbe: White
Wasserlöslichkeit: 120 g/L · 120g/L(15.5 ºC)
Merck: 14 · 14,1437
BRN: 1723556 · 1723556
InChI: InChI=1S/C4H5BrO4/c5-2(4(8)9)1-3(6)7/h2H,1H2,(H,6,7)(H,8,9)
InChIKey: QQWGVQWAEANRTK-UHFFFAOYSA-N
SMILES: C(O)(=O)C(Br)CC(O)=O
CAS Datenbank: 923 · 923-06-8(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

wgk: 3
ridadr: 1759
hs_code: 29171990
risk_code: 36/38
hazard_code: Xi
safety_code: 26-36
hazard_class: 8
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2

Chemie und Industrie

Anwendungen

VerwendenBromosuccinic acid is an important precursor in many chemicals used in the food, chemical and pharmaceutical fields. It is also used as a reagent to prepare L-Hydrazinosuccinic acid.