4-Brombenzylalkohol

4-Bromobenzyl alcohol

HCID 70119CAS 873-75-6

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Grundinformationen

Standard-SMILES: OCc1ccc(Br)cc1
InChIKey: VEDDBHYQWFOITD-UHFFFAOYSA-N
Summenformel: C7H7BrO
Durchschnittliche Molmasse: 187,03 g/mol
Monoisotopische Masse: 185,96802694

Namen und Bezeichner

Bevorzugter Name: 4-Bromobenzyl alcohol
IUPAC: (4-bromophenyl)methanol
Lokaler Name: 4-Brombenzylalkohol
Englischer Name: 4-Bromobenzyl alcohol
Summenformel: C7H7BrO
Molmasse: 187.03

Namen und Synonyme

4-Bromobenzyl alcohol(4-Bromophenyl)methanol873-75-6Para-Bromobenzyl AlcoholDTXSID50236276RefChem:520476DTXCID50158767212-851-7p-Bromobenzyl alcoholBenzenemethanol, 4-bromo-4-bromobenzylalcoholMFCD00004650

Weitere Namen anzeigen

BrombenzylalcoholRARECHEM AL BD 0075BroMo-benzyl alcohol4-Brom-benzyl alcohol4-BromobenzenemethanolOn broMobenzeneMethanol

CCRIS 5119(4-bromophenyl)-methanol(4-Bromo-phenyl)-methanolEINECS 212-851-7Benzyl alcohol, p-bromo-(4-bromophenyl)methan-1-olSCHEMBL104349CHEMBL184410

Datenbank-Bezeichner

CAS: 873-75-6
PubChem CID: 70119
DTXSID: DTXSID50236276
ChEMBL: CHEMBL184410
EC Number: 212-851-7
Nikkaji: J149.813D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 9
Formalladung: 0
Komplexität: 77

Experimentelle und physikochemische Eigenschaften

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.15

Physikochemische Eigenschaften

Schmelzpunkt: 75 · 75-77 °C (lit.)
Siedepunkt: 220.79 °C · 220.79°C (rough estimate)
Dichte: 1.3839 · 1.3839 (rough estimate)
Dampfdruck: 0.083 Pa · 0.083Pa at 20℃
Brechungsindex: 1.584 · 1.5840 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: 1 g/10 · dioxane: soluble1g/10 mL, clear to faintly turbid, colorless to faintly yellow
pka: 14.16 · 14.16±0.10(Predicted)
Aggregatzustand: Crystals or Crystalline Powder
Farbe: White to slightly beige
Wasserlöslichkeit: 2.31 g/L · 2.31g/L at 20℃
BRN: 1931620 · 1931620
InChI: 1S/C7H7BrO/c8-7-3-1-6(5-9)2-4-7/h1-4,9H,5H2
InChIKey: VEDDBHYQWFOITD-UHFFFAOYSA-N
SMILES: OCc1ccc(Br)cc1
LogP: 1.59 at · 1.59 at 20℃
CAS Datenbank: 873 · 873-75-6(CAS DataBase Reference)
NIST chemische Informationen: 4 · Benzenemethanol, 4-bromo-(873-75-6)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (33.3%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, 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 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Status: Active Update: 01-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/24696

Benzenemethanol, 4-bromo-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (33.3%)

Sicherheitsdaten

wgk: 3
hs_code: 29062990
risk_code: 36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25
Speicherklasse: 13 - Non Combustible Solids
Hazard Classifications: Aquatic Chronic 3

Chemie und Industrie

Anwendungen

Verwenden4-Bromobenzyl alcohol was used in the synthesis of:hydroxyl end functionalized, substituted polyfluoreneamphiphilic, symmetric rod-coil, triblock copolymer of poly(9,9-didodecylfluorene-2,7-diyl) and poly(hydroxyl ethyl methacrylate)