4-Bromobenzyl alcohol (HCID 70119)

Names & identifiers

Preferred name: 4-Bromobenzyl alcohol
IUPAC: (4-bromophenyl)methanol
English name: 4-Bromobenzyl alcohol
Molecular formula: C7H7BrO
Molecular weight: 187.03

Names & synonyms

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

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 2
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 77

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.15

Physicochemical properties

Melting point: 75 · 75-77 °C (lit.)
Boiling point: 220.79 °C · 220.79°C (rough estimate)
Density: 1.3839 · 1.3839 (rough estimate)
vapor pressure: 0.083 Pa · 0.083Pa at 20℃
refractive index: 1.584 · 1.5840 (estimate)
storage temp.: Sealed in dry,Room Temperature
solubility: 1 g/10 · dioxane: soluble1g/10 mL, clear to faintly turbid, colorless to faintly yellow
pka: 14.16 · 14.16±0.10(Predicted)
form: Crystals or Crystalline Powder
color: White to slightly beige
Water Solubility: 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 DataBase Reference: 873 · 873-75-6(CAS DataBase Reference)
NIST Chemistry Reference: 4 · Benzenemethanol, 4-bromo-(873-75-6)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 412 · H412
Precautionary statements: 273 · P273-P501
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29062990 · 29062990
Storage Class: 13 · 13 - Non Combustible Solids
Hazard Classifications: 3 · Aquatic Chronic 3
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

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.

Hazard information

Regulatory Information · 2 items

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%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 29062990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 24/25
Storage Class: 13 - Non Combustible Solids
Hazard statements: H412
REACH Registrations: Active
Hazard Classifications: Aquatic Chronic 3
Precautionary statements: P273-P501

Chemistry & industry

Applications · 2 items

Uses4-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)

General Description4-Bromobenzyl alcohol undergoes three-component reaction with acetylferrocene and arylboronic acid to give ferrocenyl ketones containing biaryls. It undergoes oxidation reaction in the presence of polyvinylpolypyrrolidone-supported hydrogen peroxide, silica sulfuric acid and ammonium bromide to yield 4-bromobenzaldehyde. It undergoes efficient trimethylsilylation reaction with 1,1,1,3,3,3-hexamethyldisilazane in the presence of catalytic amount of aspartic acid in acetonitrile.