4-Bromo-2,5-dichlorophenol

HCID 16022

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 1940-42-7
Standard SMILES: Oc1cc(Cl)c(Br)cc1Cl
InChIKey: HWWKEEKUMAZJLL-UHFFFAOYSA-N
Molecular formula: C6H3BrCl2O
Average molar mass: 241.89 g/mol
Monoisotopic mass: 239.87443218

Overview

RN given refers to parent cpd

Names & identifiers

Preferred name: 4-Bromo-2,5-dichlorophenol
IUPAC: 4-bromo-2,5-dichlorophenol
English name: 4-Bromo-2,5-dichlorophenol
Molecular formula: C6H3BrCl2O
Molecular weight: 241.9

Names & synonyms

4-Bromo-2,5-dichlorophenol1940-42-72,5-DICHLORO-4-BROMOPHENOLPhenol, 4-bromo-2,5-dichloro-S49J39JCE9DTXSID3062073PhebrolRefChem:98022DTXCID3036074SODIUM 2,5-DICHLORO-4-BROMOPHENOL217-719-2Phosvel phenol

Show more names

phosvelphenolleptophosphenol-bromo-2,5-dichlorophenol.4-bromo-2,5-dichloro-pheno4-Bromo-2,5-dichlorophemol

Leptophos phenolMFCD001280774-bromo-2,5-dichloro-phenolEINECS 217-719-2BRN 18650222,5-Dichloro-4-bromophenol; Leptophos Phenol; Phosvel Phenol3-06-00-00752 (Beilstein Handbook Reference)SCHEMBL305189

Database identifiers

CAS: 1940-42-7
PubChem CID: 16022
DTXSID: DTXSID3062073
UNII: S49J39JCE9
EC Number: 217-719-2
Nikkaji: J60.219A

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 122

Experimental & physicochemical properties

SpringerMaterials PropertiesFusion temperature

Physicochemical properties

Melting point: 73 °C · 73 °C
Boiling point: 187 °C · 187 °C / 80mmHg
Density: 1.8878 · 1.8878 (rough estimate)
refractive index: 1.559 · 1.5590 (estimate)
solubility: soluble in Methanol
form: powder to crystal
pka: 6.98 · 6.98±0.23(Predicted)
color: White to Yellow to Orange
CAS DataBase Reference: 1940 · 1940-42-7(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
NIST Chemistry Reference: 4 · 4-Bromo-2,5-dichlorophenol(1940-42-7)
EPA Substance Registry System: 4 · 4-Bromo-2,5-dichlorophenol (1940-42-7)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319
Precautionary statements: 264 · P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501
RTECS: 8000000 · SJ8000000
TSCA: TSCA listed
HS Code: 2908.19 · 2908.19.6000
Toxicity: 50 · rat,LD50,oral,1350mg/kg (1350mg/kg),National Technical Information Service. Vol. PB85-143766,

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationT - indicates a substance that is the subject of a final TSCA section 4 test rule.

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

tsca: TSCA listed
rtecs: SJ8000000
hs_code: 2908.19.6000
Toxicity: rat,LD50,oral,1350mg/kg (1350mg/kg),National Technical Information Service. Vol. PB85-143766,
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319
Precautionary statements: P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPhenol, 4-bromo-2,5-dichloro-: INACTIVE

Applications

Uses4-Bromo-2,5-dichlorophenol is a building block that has been used as a reactant in the preparation of phenoxy-nicotinamides with bile acid receptor GPBAR1 (TGR5) inhibiotory activity.