CAS 13737-36-5 4-(Bromomethyl)phenylacetic acid (HCID 4519056)

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Grundinformationen

CAS: 13737-36-5
Standard-SMILES: O=C(O)Cc1ccc(CBr)cc1
InChIKey: WCOCCXZFEJGHTC-UHFFFAOYSA-N
Summenformel: C9H9BrO2
Durchschnittliche Molmasse: 229,07 g/mol
Monoisotopische Masse: 227,97859163

Namen und Bezeichner

Bevorzugter Name: 4-(Bromomethyl)phenylacetic acid
IUPAC: 2-[4-(bromomethyl)phenyl]acetic acid
Englischer Name: 4-(BROMOMETHYL)PHENYLACETIC ACID
Summenformel: C9H9BrO2
Molmasse: 229.07

Namen und Synonyme

4-(Bromomethyl)phenylacetic acid13737-36-5DTXSID40403874RefChem:97378DTXCID10354728604-016-42-[4-(bromomethyl)phenyl]acetic Acid4-BROMOMETHYLPHENYLACETIC ACID2-(4-(bromomethyl)phenyl)acetic acidBenzeneacetic acid, 4-(bromomethyl)-[4-(bromomethyl)phenyl]acetic acidMFCD00010632

Weitere Namen anzeigen

PAM ACIDBR-PAM-LINKER4-(Bromomethyl)Loxoprofen Impurity 78LoxLoxoprofen Impurity 644-Bromo-methylbenzoyl acid4-(BroMMethyl)phenylaceticacid4-(bromethyl)phenylacetic acid

4-(Carboxymethyl)benzyl Bromide4-(Bromomethyl)phenylaceticAcid4-(bromomethyl)phenyl acetic acid(4-Bromomethyl-phenyl)-acetic acidLoxoprofen Impurity 64Loxoprofen Impurity N124-carboxymethylbenzyl bromidep-bromomethylphenylacetic acid

Datenbank-Bezeichner

CAS: 13737-36-5
PubChem CID: 4519056
DTXSID: DTXSID40403874

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,1
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 3
Schwere Atome: 12
Formalladung: 0
Komplexität: 151

Physikochemische Eigenschaften

Schmelzpunkt: 179 · 179-183 °C(lit.)
Siedepunkt: 343.1 · 343.1±22.0 °C(Predicted)
Dichte: 1.565 · 1.565±0.06 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
Aggregatzustand: Crystalline Powder
pka: 4.24 · 4.24±0.10(Predicted)
Farbe: White to light beige
BRN: 2360711 · 2360711
InChI: InChI=1S/C9H9BrO2/c10-6-8-3-1-7(2-4-8)5-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey: WCOCCXZFEJGHTC-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=C(CBr)C=C1
CAS Datenbank: 13737 · 13737-36-5(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H315 (90%): Causes skin irritation [Warning Skin corrosion/irritation]

P233, P260, P261, P264, P264+P265, P271, P280, P284, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 50 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (90%)

Sicherheitsdaten

wgk: 3
ridadr: UN3261
hs_code: 29163990
risk_code: 36/37/38-42
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: 8
packing_group: III
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Resp. Sens. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden4-(Bromomethyl)phenylacetic acid was used as the precursor for serine protease inhibitor. It was also used in the synthesis of a novel crown ether receptor and 4-(acetoxymethyl)phenylacetic acid by reacting with excessive sodium acetate and acetic acid.