Brom(phenyl)essigsure

Bromo(phenyl)acetic acid

HCID 97919CAS 4870-65-9

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Grundinformationen

Standard-SMILES: O=C(O)C(Br)c1ccccc1
InChIKey: WAKFRZBXTKUFIW-UHFFFAOYSA-N
Summenformel: C8H7BrO2
Durchschnittliche Molmasse: 215,04 g/mol
Monoisotopische Masse: 213,96294156

Namen und Bezeichner

Bevorzugter Name: Bromo(phenyl)acetic acid
IUPAC: 2-bromo-2-phenylacetic acid
Lokaler Name: Brom(phenyl)essigsure
Englischer Name: 2-Bromo-2-phenylacetic acid
Summenformel: C8H7BrO2
Molmasse: 215.04

Namen und Synonyme

4870-65-9Bromo(phenyl)acetic acidbromophenylacetic acidBenzeneacetic acid, .alpha.-bromo-EINECS 225-477-4DTXSID401314228NSC 59241RefChem:570301Benzeneacetic acid, alpha-bromo-DTXCID30869743225-477-42-bromo-2-phenylacetic acid

Weitere Namen anzeigen

A-BROMOPHENYLACETIC ACID(S)-2-Bromo-2-Phenylacetic AcidDL- NSC 59241α-BromophenyLTIMTEC-BB SBB007654S-2--Bromo -2-phenylLABOTEST-BB LT00455397Phenylbromoacetic acidα-Bromophenylacetic acid

alpha-Bromophenylacetic acidMFCD00004206BROMO-PHENYLACETIC ACID.alpha.-Bromophenylacetic aciddl-.alpha.-Bromophenylacetic acidbromo(phenyl)aceticacidbromo (phenyl)aceticacidbromo (phenyl)acetic acid

Datenbank-Bezeichner

CAS: 4870-65-9
PubChem CID: 97919
DTXSID: DTXSID401314228
EC Number: 225-477-4
Nikkaji: J62.848D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 11
Formalladung: 0
Komplexität: 141

Physikochemische Eigenschaften

Schmelzpunkt: 82 · 82-83 °C(lit.)
Siedepunkt: 120 · 120-121 °C(Press: 0.02 Torr)
Dichte: 1.643 · 1.643±0.06 g/cm3(Predicted)
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 1 · pK1: 2.21 (25°C)
Farbe: White to Almost white
InChI: 1S/C8H7BrO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,(H,10,11)
InChIKey: WAKFRZBXTKUFIW-UHFFFAOYSA-N
SMILES: OC(=O)C(Br)c1ccccc1
CAS Datenbank: 4870 · 4870-65-9(CAS DataBase Reference)
NIST chemische Informationen: «ALPHA»-bromophenylacetic acid(4870-65-9)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

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

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

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Benzeneacetic acid, .alpha.-bromo-

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

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

Sicherheitsdaten

wgk: 3
ridadr: UN 3261 8/PG 2
hs_code: 29163900
risk_code: 34-36/37
hazard_code: C
safety_code: 26-27-28-36/37/39-45
hazard_class: 8
packing_group: III
Speicherklasse: 8A - Combustible corrosive hazardous materials
Hazard Classifications: Eye Dam. 1Skin Corr. 1BSTOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwendenα-Bromophenylacetic acid can be used as a reactant to prepare: Polymandelide by reacting with triethylamine. α-Mercaptophenylacetic acid by treating with sodium hydrosulfide (NaSH·H2O). β-Lactams by reacting with imines in the presence of triphenylphosphine as a mediator.