CAS 34126-16-4 Benzoic acid, 4-bromo-3,5-dihydroxy-, methyl ester (HCID 118602)

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Basic information

CAS: 34126-16-4
Standard SMILES: COC(=O)c1cc(O)c(Br)c(O)c1
InChIKey: UXSHRKILYILVSD-UHFFFAOYSA-N
Molecular formula: C8H7BrO4
Average molar mass: 247.04 g/mol
Monoisotopic mass: 245.9527708

Names & identifiers

Preferred name: Benzoic acid, 4-bromo-3,5-dihydroxy-, methyl ester
IUPAC: methyl 4-bromo-3,5-dihydroxybenzoate
English name: methyl 4-bromo-3,5-dihydroxy-benzoate
Molecular formula: C8H7BrO4
Molecular weight: 247.04

Names & synonyms

34126-16-4Benzoic acid, 4-bromo-3,5-dihydroxy-, methyl ester4-Bromo-3,5-dihydroxybenzoic acid, methyl esterDTXSID8067814RefChem:565964DTXCID1038797methyl 4-bromo-3,5-dihydroxybenzoateMFCD03840476methyl 4-bromo-3,5-dihydroxy-benzoate4-Bromo-3,5-dihydroxybenzoic acid methyl estermethyl4-bromo-3,5-dihydroxybenzoateSCHEMBL289398

Show more names

3,5-Dihydroxy-4-bromobenzoic acid methyl ester

AB9634AKOS022173386FB70964AS-44981DA-06676SY259113CS-01508444-Bromo-3,5-dihydroxy-benzoic acid methyl ester

Database identifiers

CAS: 34126-16-4
PubChem CID: 118602
DTXSID: DTXSID8067814
Nikkaji: J422.307A

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 185

Physicochemical properties

Melting point: 230 °C · 230 °C(Solv: chloroform (67-66-3))
Boiling point: 384.4 · 384.4±37.0 °C(Predicted)
Density: 1.759 · 1.759±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 7.1 · 7.10±0.15(Predicted)
Appearance: White to off-white Solid
EPA Substance Registry System: 4 · Benzoic acid, 4-bromo-3,5-dihydroxy-, methyl ester (34126-16-4)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319
Precautionary statements: 261 · P261-P305+P351+P338
TSCA: TSCA listed