5-Bromovaleric acid (HCID 16368)

Namen und Bezeichner

Bevorzugter Name: 5-Bromovaleric acid
IUPAC: 5-bromopentanoic acid
Lokaler Name: 5-Bromvaleriansaeure
Englischer Name: 5-Bromovaleric acid
Summenformel: C5H9BrO2
Molmasse: 181.03

Namen und Synonyme

5-Bromovaleric acid5-BROMOPENTANOIC ACID2067-33-6Pentanoic acid, 5-bromo-5-Bromo-n-valeric acidValeric acid, 5-bromo-MFCD000044145-bromo valeric acid5-bromoval eric acidValeric acid, 5-bromoEINECS 218-185-3UNII-Z7DY4J7HZR

Weitere Namen anzeigen

eric acid5-valeric5-BromovaL5-BROMOVALENC ACID5-bromoacetic acidRARECHEM AL BO 01815-BROMRVALERIC ACID5-bromo-pentanoicaci

.delta.-Bromovaleric acidZ7DY4J7HZR5-BROMOPENTANOICACIDSCHEMBL214058DTXSID2062163NSC-53507AKOS000120301PD192647

Datenbank-Bezeichner

CAS: 2067-33-6
PubChem CID: 16368
DTXSID: DTXSID2062163
UNII: Z7DY4J7HZR
EC Number: 218-185-3
Nikkaji: J22.500B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,4
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 4
Schwere Atome: 8
Formalladung: 0
Komplexität: 72,8

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Organic Acids

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Vapor Pressure0.01 [mmHg]

Physical DescriptionWhite crystalline powder; [Alfa Aesar MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 38 · 38-40 °C (lit.)
Siedepunkt: 142 · 142-145 °C (13 mmHg)
Dichte: 1.421 · 1.4210 (rough estimate)
Brechungsindex: 1.479 · 1.4790 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: 95 % · 95% ethanol: soluble50mg/mL, clear, colorless to faintly yellow
Aggregatzustand: Crystals or Crystalline Powder
pka: 4 · 4+-.0.10(Predicted)
Farbe: Yellow to light brown
Wasserlöslichkeit: Soluble in ethanol. Insoluble in water.
BRN: 1745664 · 1745664
InChI: 1S/C5H9BrO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8)
InChIKey: WNXNUPJZWYOKMW-UHFFFAOYSA-N
SMILES: OC(=O)CCCCBr
CAS Datenbank: 2067 · 2067-33-6(CAS DataBase Reference)
NIST chemische Informationen: 5 · Valeric acid, 5-bromo(2067-33-6)
EPA chemische Informationen: 5 · 5-Bromovaleric acid (2067-33-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H302 (15.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 59 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Status: Active Update: 09-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19312

5-Bromovaleric acid: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS] See 3-Bromopropionic acid.

Hazard Classes and CategoriesAcute Tox. 4 (15.3%)

Toxikologische Informationen

Adverse EffectsDermatotoxin - Skin burns.

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN3261
hs_code: 29159080
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: 8
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing InformationPentanoic acid, 5-bromo-: ACTIVE

Anwendungen · 2 Einträge

Beschreibung5-Bromovaleric acid is an important raw material for organic synthesis and a commonly used reagent for chemical reactions. It can be used in the synthesis of the natural mosquito egg-laying pheromone red-6-acetoxy-5-hexadecanolactone, alkylammonium amphoteric amino acid derivatives and water-soluble nanoplatelets.

Verwenden5-Bromovaleric acid is used in the synthesis of inhibitors for aminoglycoside resistant bacteria. 5-Bromovaleric acid is also used in the preparation of sequence specific base pair mimics as topoisomerase IB inhibitors.