3-Bromphenylessigsure

(3-Bromophenyl)acetic acid

HCID 74653CAS 1878-67-7

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: O=C(O)Cc1cccc(Br)c1
InChIKey: KYNNBXCGXUOREX-UHFFFAOYSA-N
Summenformel: C8H7BrO2
Durchschnittliche Molmasse: 215,04 g/mol
Monoisotopische Masse: 213,96294156

Namen und Bezeichner

Bevorzugter Name: (3-Bromophenyl)acetic acid
IUPAC: 2-(3-bromophenyl)acetic acid
Lokaler Name: 3-Bromphenylessigsure
Englischer Name: 3-Bromophenylacetic acid
Summenformel: C8H7BrO2
Molmasse: 215.04

Namen und Synonyme

3-Bromophenylacetic acid1878-67-7(3-Bromophenyl)acetic acidBenzeneacetic acid, 3-bromo-EINECS 217-522-1DTXSID0075152RefChem:400000DTXCID3035927217-522-12-(3-bromophenyl)acetic acidM-BROMOPHENYLACETIC ACIDMFCD00004330

Weitere Namen anzeigen

RARECHEM AL BO 0120Between broMine acid3-Bromobenzeneacetic acid(3-bromophenyl)acric acid3-Bromophenylacetic Acid >243-Bromo benzeneacetic acid

(m-Bromophenyl)acetic Acid; 2-(3-Bromophenyl)acetic Acid; 3-Bromobenzeneacetic Acid;3-bromo-phenylacetic acid3-bromophenyl acetic acidmeta-bromophenylacetic acid3-bromo-phenyl acetic acid3-bromo-phenyl-acetic acid6QF7XW7X4J(3-bromo-phenyl)acetic acid

Datenbank-Bezeichner

CAS: 1878-67-7
PubChem CID: 74653
DTXSID: DTXSID0075152
ChEMBL: CHEMBL139276
UNII: 6QF7XW7X4J
EC Number: 217-522-1
Nikkaji: J199.693B

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,4
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

Experimentelle und physikochemische Eigenschaften

LogP2.37

Physikochemische Eigenschaften

Schmelzpunkt: 98 · 98-102 °C (lit.)
Siedepunkt: 252.95 °C · 252.95°C (rough estimate)
Dichte: 1.5313 · 1.5313 (rough estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO, Methanol
Aggregatzustand: Crystalline Powder or Needles
pka: 4.12 · 4.12±0.10(Predicted)
Farbe: White
BRN: 2045104 · 2045104
InChI: InChI=1S/C8H7BrO2/c9-7-3-1-2-6(4-7)5-8(10)11/h1-4H,5H2,(H,10,11)
InChIKey: KYNNBXCGXUOREX-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=CC(Br)=C1
CAS Datenbank: 1878 · 1878-67-7(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3-Bromophenylacetic acid(1878-67-7)
EPA chemische Informationen: 3 · 3-Bromophenylacetic acid (1878-67-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 16.7% (1 of 6) of reports.

Danger

H314 (16.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, 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 6 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Corr. 1B (16.7%)

Sicherheitsdaten

wgk: 3
hs_code: 29163900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 22-24/25
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids

Chemie und Industrie

Anwendungen

Verwenden3-Bromophenylacetic Acid is a halo substituted phenylacetic acid with anti oxidative properties. 3-Bromophenylacetic Acid has been shown to inhibit penicillin biosynthetic enzymes.