Methyl 3,5-dibromo-4-hydroxybenzoate

HCID 726975CAS 41727-47-3

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)c1cc(Br)c(O)c(Br)c1
InChIKey: NVGJGYZKXBLIKY-UHFFFAOYSA-N
Molecular formula: C8H6Br2O3
Average molar mass: 309.94 g/mol
Monoisotopic mass: 307.86836825

Names & identifiers

Preferred name: Methyl 3,5-dibromo-4-hydroxybenzoate
IUPAC: methyl 3,5-dibromo-4-hydroxybenzoate
English name: Methyl 3,5-dibromo-4-hydroxybenzoate
Molecular formula: C8H6Br2O3
Molecular weight: 309.94

Names & synonyms

Methyl 3,5-dibromo-4-hydroxybenzoate41727-47-3EINECS 255-521-8DTXSID90194523RefChem:814664DTXCID30117014255-521-83,5-Dibromo-4-hydroxybenzoic Acid Methyl EsterMFCD000164163,5-dibromo-4-hydroxy-benzoic acid methyl esterSCHEMBL282481F0392-0094

Show more names

RARECHEM AL BF 0231LABOTEST-BB LT00455670Safinamide Impurity 43METHYL DIBROMOSALICYLATEMETHYL-4-HYDROXY-3,5-DIBROMOBENZOATEMethyl3,5-dibromo-4-hydroxybenzoate98%Methyl 3,5-dibromo-4-hydroxybenzoate 98%Methyl 3,5-DibroMo-4-hydroxybenzoate METHYL 3,5-DIBROMO-4-HYDROXYBENZOATE, 99 %

IFLab1_001630HMS1416K02SBB012530AKOS001776659FM70987methyl 3,5-dibromo-4-hydroxy-benzoateNCGC00329476-01AS-62712

Database identifiers

CAS: 41727-47-3
PubChem CID: 726975
DTXSID: DTXSID90194523
EC Number: 255-521-8
Nikkaji: J267.309F

Properties

Computed structural properties

XLogP: 3
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

Physicochemical properties

Melting point: 123 · 123-125 °C(lit.)
Boiling point: 297.2 · 297.2±35.0 °C(Predicted)
Density: 1.9544 · 1.9544 (rough estimate)
refractive index: 1.4947 · 1.4947 (estimate)
storage temp.: Refrigerator
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 5.3 · 5.30±0.23(Predicted)
color: White to Off-White
Water Solubility: Slightly soluble in water.
BRN: 2373854 · 2373854
InChI: InChI=1S/C8H6Br2O3/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2-3,11H,1H3
InChIKey: NVGJGYZKXBLIKY-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(Br)=C(O)C(Br)=C1
CAS DataBase Reference: 41727 · 41727-47-3(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 335 · H335-H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39-37
WGK Germany: 3 · 3
Hazard Note: Irritant
HS Code: 29182900 · 29182900

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 44 reports by companies from 4 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

wgk: 3
hs_code: 29182900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39-37
Hazard statements: H335-H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P280a-P304+P340-P305+P351+P338-P405-P501a