Grundinformationen
- Standard-SMILES
O=C(O)CCBr- InChIKey
DHXNZYCXMFBMHE-UHFFFAOYSA-N- Summenformel
- C3H5BrO2
- Durchschnittliche Molmasse
- 152,97 g/mol
- Monoisotopische Masse
- 151,9472915
Namen und Bezeichner
- Bevorzugter Name
- 3-Bromopropionic acid
- IUPAC
- 3-bromopropanoic acid
- Lokaler Name
- 3-Brompropionsure
- Englischer Name
- 3-Bromopropionic acid
- Summenformel
- C3H5BrO2
- Molmasse
- 152.97
Namen und Synonyme
3-Bromopropionic acid590-92-13-BROMOPROPANOIC ACIDPropanoic acid, 3-bromo-beta-Bromopropionic acid2-Carboxyethyl bromidePropionic acid, 3-bromo-beta-Bromopropanoic acidWFZ7CSR69RNSC-2638DTXSID9060443RefChem:93261
Weitere Namen anzeigen
beta-bromopropanoicacidValine Impurity 303-Bromoprpionicacid-BromopropionicacidRARECHEM AL BO 01603-bromopropanoicacid3-bromo-propanoicaci3-bromo-propionicaci3-BROMPROPIONIC ACID
DTXCID1042520209-694-13-Bromo-propionic acid.beta.-Bromopropionic acidMFCD00002763HSDB 5496NSC 2638EINECS 209-694-1
Datenbank-Bezeichner
- CAS
590-92-1- PubChem CID
- 11553
- DTXSID
DTXSID9060443- ChEMBL
CHEMBL4569339- UNII
- WFZ7CSR69R
- EC Number
- 209-694-1
- Nikkaji
- J2.686G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,5
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 6
- Formalladung
- 0
- Komplexität
- 52,8
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Organic Acids
SpringerMaterials PropertiesChemical shift
Density1.48
Color/FormPLATES FROM CARBON TETRACHLORIDE
SolubilitySOL IN WATER, ETHER, CHLOROFORM, BENZENE, ALC
Boiling Point140-142 °C @ 45 MM HG
Melting Point
62.5 °C
62.5 °C
Physical DescriptionSolid; [Merck Index] Pale yellow crystals; [Alfa Aesar MSDS]
Dissociation Constants9.8X10-5 @ 25 °C
Other Experimental PropertiesAQ ALKALIES HYDROLYZE BETA-BROMOPROPIONIC ACID TO HYDRACRYLIC ACID
Physikochemische Eigenschaften
- Schmelzpunkt
- 58 · 58-62 °C(lit.)
- Siedepunkt
- 140 · 140-142 °C (45 mmHg)
- Dichte
- 1.48 g/mL · 1.48 g/mL at 25 °C(lit.)
- Brechungsindex
- 1.4753 · 1.4753 (estimate)
- Flammpunkt
- 150 °F · 150 °F
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- 2 O: · H2O: 0.1 g/mL, clear
- Aggregatzustand
- Crystals or Crystalline Powder
- pka
- 4 · 4.00(at 25℃)
- Farbe
- White to slightly yellow
- Wasserlöslichkeit
- 0.1 g/mL · 0.1 g/mL
- Merck
- 14 · 14,1433
- BRN
- 1071333 · 1071333
- Dielectric constant
- 11 · 11.0(20℃)
- InChI
- 1S/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)
- InChIKey
- DHXNZYCXMFBMHE-UHFFFAOYSA-N
- SMILES
- OC(=O)CCBr
- CAS Datenbank
- 590 · 590-92-1(CAS DataBase Reference)
- NIST chemische Informationen
- 3 · Propanoic acid, 3-bromo-(590-92-1)
- EPA chemische Informationen
- 3 · Propanoic acid, 3-bromo- (590-92-1)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Danger
H302 (16.4%): Harmful if swallowed [Warning Acute toxicity, oral]
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 55 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Not Classified
Gefahrenhinweise
Regulatory InformationChemical: Propanoic acid, 3-bromo-
Hazards SummaryCorrosive to skin; [Quick CPC] Causes burns; Inhalation of high concentration may cause chemical pneumonitis; Toxic by ingestion; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (16.4%)
Toxikologische Informationen
Interactions3-BROMOPROPIONIC ACID ADMIN TO SKIN OF ALBINO MICE, 0.2 ML, 0.3% IN ACETONE TIMES 24 FOR 365 DAYS, PROMOTION WITH CROTON OIL, 0.2 ML, 0.3% IN ACETONE, 20 WK PRODUCED 78/20 PAPILLOMAS; 10/20 PAPILLOMAS IN CONTROLS /FROM TABLE/
Adverse EffectsDermatotoxin - Skin burns.
Non-Human Toxicity Excerpts3-BROMOPROPIONIC ACID PRODUCED AN ELEVATED LUNG TUMOR RESPONSE WHICH WAS SIGNIFICANT BY ONLY 1 STATISTICAL TEST USED, & WAS CONSIDERED A BORDERLINE TUMORIGENIC COMPD.
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3261 8/PG 2
- hs_code
- 29159080
- RTECS-Nr.
- UE7875000
- risk_code
- 11-34
- hazard_code
- F,C
- hazard_note
- Corrosive/Highly Flammable
- safety_code
- 26-36/37/39-45
- hazard_class
- 4.1
- packing_group
- III
- Speicherklasse
- 8A - Combustible corrosive hazardous materials
- Giftige Stoffe Daten
- 590-92-1(Hazardous Substances Data)
- Hazard Classifications
- Eye Dam. 1Skin Corr. 1B
Chemie und Industrie
Pharmakologische Informationen
Metabolism/Metabolites3-BROMOPROPIONIC ACID WAS ISOLATED FROM THE URINE OF RATS TREATED WITH 1-BROMOPROPANE.
Verwendung und Herstellung
Uses
Used in chemical production and research; [HSDB]
CHEMICAL INTERMEDIATE
RESEARCH CHEMICAL
U.S. Exports
(1979) No Data
(1981) No Data
U.S. Imports
(1979) No Data
(1981) No Data
U.S. Production
(1979) No Data
(1981) No Data
Methods of Manufacturing
PREPD BY THE ACTION OF HYDROBROMIC ACID ON ACRYLIC ACID, ON HYDRACRYLIC ACID, & ON ETHYLENE CYANOHYDRIN: KENDALL, MCKENZIE, ORG SYN 3: 25 (1923).
PROBABLY BY REACTION OF HYDROBROMIC ACID WITH ACRYLIC ACID
General Manufacturing InformationPropanoic acid, 3-bromo-: ACTIVE
Anwendungen
Verwenden3-Bromopropionic acid used as quaternization agent in amperometric biosensors.
Darstellung
synthetische3-Bromopropionic acid is prepared by reacting acrylonitrile with hydrogen bromide to obtain bromopropionitrile and then hydrolyzing it. Add acrylonitrile to boiling hydrobromic acid, reflux at 130°C for 6 hours, extract the solid obtained by filtration with ethanol, and obtain the crude product after recovering ethanol by distillation under reduced pressure. By heating 2-cyanoethanol and 40% hydrobromic acid to reflux for 2h, 3-bromopropionic acid can also be produced with a yield of over 80%.
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