2-(Bromomethyl)benzoic acid

HCID 346003CAS 7115-89-1

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Grundinformationen

Standard-SMILES: O=C(O)c1ccccc1CBr
InChIKey: QSLMPDKYTNEMFQ-UHFFFAOYSA-N
Summenformel: C8H7BrO2
Durchschnittliche Molmasse: 215,04 g/mol
Monoisotopische Masse: 213,96294

Namen und Bezeichner

Bevorzugter Name: 2-(Bromomethyl)benzoic acid
IUPAC: 2-(bromomethyl)benzoic acid
Englischer Name: 2-(Bromomethyl)benzoic acid
Summenformel: C8H7BrO2
Molmasse: 215.04

Namen und Synonyme

2-(bromomethyl)benzoic acidDTXSID30991457RefChem:460042DTXCID301418540630-158-17115-89-12-Bromomethyl-1-benzoic acid2-Bromomethylbenzoic acid786593-22-42-Bromomethyl-benzoic acidMFCD00090420a-bromo-o-toluic acid

Weitere Namen anzeigen

RARECHEM AL BO 0035ART-CHEM-BB B0195662-(Bromomethyl)benzoImatinib Impurity 672-(Bromomethyl)benzoic 2-(Bromomethyl)benzoic acidBenzoic acid, 2-(bromomethyl)-

o-bromomethylbenzoic acidNSC4039952-(bromomethyl)benzoicacidSCHEMBL445508DTXSID30991Alogliptin Related Compound 47SCHEMBL305651032-(Bromomethyl)benzoic acid, 97%

Datenbank-Bezeichner

CAS: 7115-89-1
PubChem CID: 346003
DTXSID: DTXSID30991457
EC Number: 630-158-1
Nikkaji: J671.725J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,7
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 147

Physikochemische Eigenschaften

Schmelzpunkt: 148 · 148-151°C
Siedepunkt: 317.1 · 317.1±17.0 °C(Predicted)
Dichte: 1.635 · 1.635±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
Aggregatzustand: solid
pka: 3.66 · 3.66±0.36(Predicted)
Farbe: White
Wasserlöslichkeit: Insoluble in water.
InChI: InChI=1S/C8H7BrO2/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5H2,(H,10,11)
InChIKey: QSLMPDKYTNEMFQ-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=CC=C1CBr
CAS Datenbank: 7115 · 7115-89-1

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Sicherheitsdaten

ridadr: UN3261
hs_code: 29163990
risk_code: 34
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: II

Chemie und Industrie

Anwendungen

Verwenden2-(Bromomethyl)benzoic acid contains bi functional groups such as benzylic bromide and carboxylic acid are involved in nucleophilic reactions and esterification reactions respectively.