Grundinformationen
- Standard-SMILES
O=C(O)c1cccc(Br)c1- InChIKey
VOIZNVUXCQLQHS-UHFFFAOYSA-N- Summenformel
- C7H5BrO2
- Durchschnittliche Molmasse
- 201,02 g/mol
- Monoisotopische Masse
- 199,9472915
Überblick
3-bromobenzoic acid is a bromobenzoic acid carrying a single bromo subsituent at the 3-position.
Namen und Bezeichner
- Bevorzugter Name
- 3-Bromobenzoic acid
- IUPAC
- 3-bromobenzoic acid
- Lokaler Name
- 3-Brombenzoesure
- Englischer Name
- 3-Bromobenzoic acid
- Summenformel
- C7H5BrO2
- Molmasse
- 201.02
Namen und Synonyme
3-BROMOBENZOIC ACID585-76-2m-Bromobenzoic acidBenzoic acid, 3-bromo-Benzoic acid, m-bromo-NSC 3980EINECS 209-562-37DCT3A73LXNSC 32739AI3-08854NSC-3980NSC-32739
Weitere Namen anzeigen
3-BromobenzoicAcid99%QVR CENSC 83519BrombenzoesaureBrombenzoicacid3-BROMBENZOIC ACID3-bromo-benzoicaci3-BroMobenzoic aicd
BENZOIC ACID,2-BROMODTXSID8060408CHEBI:166850mBromobenzoic acidBenzoic acid, mbromoBenzoic acid, 3bromoRefChem:499305Benzoic acid, mbromo (8CI)
Datenbank-Bezeichner
- CAS
585-76-2- PubChem CID
- 11456
- DTXSID
DTXSID8060408- ChEMBL
CHEMBL63399- ChEBI
CHEBI:166850- UNII
- 7DCT3A73LX
- EC Number
- 209-562-3
- Nikkaji
- J94.962K
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,9
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 136
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Benzoic Acid Derivatives
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.83
Physical DescriptionOff-white crystalline powder; [Alfa Aesar MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 155 · 155-158 °C(lit.)
- Siedepunkt
- 280 °C · >280 °C
- Dichte
- 1 · 1,948 g/cm3
- Brechungsindex
- 1.608 · 1.6080 (estimate)
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- 50 mg/mL, · methanol: soluble50mg/mL, clear, colorless
- pka
- 3.86 · 3.86(at 25℃)
- Aggregatzustand
- Powder
- Farbe
- White to light beige
- Wasserlöslichkeit
- 0.54 g/L · 0.54 g/L (32 ºC)
- BRN
- 2041792 · 2041792
- InChI
- 1S/C7H5BrO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
- InChIKey
- VOIZNVUXCQLQHS-UHFFFAOYSA-N
- SMILES
- OC(=O)c1cccc(Br)c1
- CAS Datenbank
- 585 · 585-76-2(CAS DataBase Reference)
- NIST chemische Informationen
- 3 · Benzoic acid, 3-bromo-(585-76-2)
- EPA chemische Informationen
- m-Bromobenzoic acid (585-76-2)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H315 (98.1%): 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 54 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Benzoic acid, 3-bromo-
Status: Active Update: 27-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/24438
Benzoic acid, 3-bromo-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (98.1%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163990
- risk_code
- 36/37/38-37/38-36
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36-37/39
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationBenzoic acid, 3-bromo-: ACTIVE
Anwendungen
BeschreibungDie 3-Brombenzoesäure bildet farblose, wasserunlösliche Nadeln. Die Verbindung besitzt nur wissenschaftliches Interesse.
Verwenden3-Bromobenzoic acid was used as test solute in the determination of acidity constants by capillary zone electrophoresis. It was used as internal standard to study the retention mechanisms of an unmodified and a hydroxylated polystyrene-divinylbenzene polymer by solid-phase extraction. It was also used in synthesis of N-(1,1-dimethyl-2-hydroxyethyl)-3-bromobenzamide.
Darstellung
synthetische3-Bromobenzoic acid is synthesized from 3-bromotoluene by oxidation of potassium permanganate. Mix m-bromotoluene, potassium hydroxide and water, heat to boiling, slowly add potassium permanganate, and reflux for 4 hours after adding. After acidification by filtration, the crude product was obtained by filtration. Then it is dissolved in ethanol with ammonia water, acidified with hydrochloric acid, filtered and washed with water to obtain 3-bromobenzoic acid.
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