Methyl 3,5-dichloro-4-hydroxybenzoate

HCID 76856

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Basic information

CAS: 3337-59-5
Standard SMILES: COC(=O)c1cc(Cl)c(O)c(Cl)c1
InChIKey: UKMOOQFHBGTLAO-UHFFFAOYSA-N
Molecular formula: C8H6Cl2O3
Average molar mass: 221.03 g/mol
Monoisotopic mass: 219.96939941

Overview

Methyl 3,5-dichloro-4-hydroxybenzoate is a 4-hydroxybenzoate ester.

Names & identifiers

Preferred name: Methyl 3,5-dichloro-4-hydroxybenzoate
IUPAC: methyl 3,5-dichloro-4-hydroxybenzoate
English name: Methyl 3,5-dichloro-4-hydroxybenzoate
Molecular formula: C8H6Cl2O3
Molecular weight: 221.04

Names & synonyms

Methyl 3,5-dichloro-4-hydroxybenzoate3337-59-5DTXSID20186991RefChem:814668DTXCID60109482222-074-53,5-dichloro-4-hydroxybenzoic acid methyl esterMFCD00016419Benzoic acid, 3,5-dichloro-4-hydroxy-, methyl esterMethyl 3,5-Dichloro-4-Hydroxylbenzoate3,5-dichloro-4-hydroxy benzoic acid methyl estermethyl 3,5dichloro-4-hydroxybenzoate

Show more names

AURORA 17218RARECHEM AL BF 0933LABOTEST-BB LT00455579METHYL-4-HYDROXY-3 5-DICHLOROBENZOATE4-HYDROXY-3,5-DICHLOROBENZOIC ACID METHYL ESTER4-HYDROXY-3,5-DICHLOROBENZOICACID METHYL ESTER 97%3 5-DICHLORO-4-HYDROXYBENZOICACID METHYL ESTER 97%

SY107577CS-0150846EN300-49254SR-01000509708-1benzoic acid, 3,5-dichloro-4-hydroxy-, methyl ester, hydrateEINECS 222-074-5Methyl3,5-dichloro-4-hydroxybenzoateF0903-7373

Database identifiers

CAS: 3337-59-5
PubChem CID: 76856
DTXSID: DTXSID20186991
ChEBI: CHEBI:218055
EC Number: 222-074-5
Nikkaji: J80.699D

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 46.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 186

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 122 · 122-125°C
Boiling point: 340.99 °C · 340.99°C (rough estimate)
Density: 1.476 · 1.4760 (rough estimate)
refractive index: 1.48 · 1.4800 (estimate)
storage temp.: Sealed in dry,Room Temperature
pka: 5.43 · 5.43±0.23(Predicted)
Appearance: Off-white to pink Solid
CAS DataBase Reference: 3337 · 3337-59-5(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H335
Precautionary statements: 264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315-H335
Precautionary statements: P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P