5-Bromo-6-hydroxy-1,3-benzodioxole
C₇H₅BrO₃·217.020 g/mol·CID 229148
IUPAC: 6-bromo-1,3-benzodioxol-5-ol
Also known as: RefChem:533845, 696-256-1, 6941-70-4, 6-bromo-1,3-benzodioxol-5-ol, 6-Bromobenzo[d][1,3]dioxol-5-ol (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
217.020g/mol
Exact Mass
215.942210Da
Monoisotopic Mass
215.942210Da
XLogP
2.1
Polar Surface Area
38.7Ų
Complexity
153
Formal Charge
0
H-Bond Donors
1
H-Bond Acceptors
3
Rotatable Bonds
0
Heavy Atoms
11
Stereo Centers
0
Bond Stereo
0
Drug-Likeness (Lipinski's Rule of Five)
✓ 217.0 g/mol
MW ≤ 500
✓ 2.1
LogP ≤ 5
✓ 1
H-bond donors ≤ 5
✓ 3
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Warning
Hazards
H315Causes skin irritationH319Causes serious eye irritationH335May cause respiratory irritation
Source: PubChem GHS Classification. Always consult the SDS for handling.
Isomers8 compounds with formula C₇H₅BrO₃
3-bromo-4-hydroxybenzoic acid
CID 84368 · 217.0 g/mol
5-bromo-2-hydroxybenzoic acid
CID 6972 · 217.0 g/mol
3-bromo-4,5-dihydroxybenzaldehyde
CID 85405 · 217.0 g/mol
4-bromo-2-hydroxybenzoic acid
CID 268737 · 217.0 g/mol
3-bromo-2-hydroxybenzoic acid
CID 520927 · 217.0 g/mol
(E)-3-(5-bromofuran-2-yl)prop-2-enoic acid
CID 946089 · 217.0 g/mol
3-bromo-5-hydroxybenzoic acid
CID 15735511 · 217.0 g/mol
4-bromo-3-hydroxybenzoic acid
CID 6420973 · 217.0 g/mol