111252-31-4
C₇H₅BrO₃·217.020 g/mol·CID 946089
IUPAC: (E)-3-(5-bromofuran-2-yl)prop-2-enoic acid
Also known as: (2E)-3-(5-bromofuran-2-yl)prop-2-enoic acid, RefChem:396522, 851-295-5, 64154-10-5, 3-(5-Bromo-furan-2-yl)-acrylic acid (+14 more)
Molecular Structure
Molecular Propertiesmass · H-bonds · stereo
Molecular Weight
217.020g/mol
Exact Mass
215.942210Da
Monoisotopic Mass
215.942210Da
XLogP
1.5
Polar Surface Area
50.4Ų
Complexity
179
Formal Charge
0
H-Bond Donors
1
H-Bond Acceptors
3
Rotatable Bonds
2
Heavy Atoms
11
Stereo Centers
0
Bond Stereo
1
Drug-Likeness (Lipinski's Rule of Five)
✓ 217.0 g/mol
MW ≤ 500
✓ 1.5
LogP ≤ 5
✓ 1
H-bond donors ≤ 5
✓ 3
H-bond acceptors ≤ 10
Passes all rules — good oral bioavailability predicted
GHS Hazard Classification
Warning
Hazards
H302Harmful if swallowedH315Causes skin irritationH319Causes serious eye irritationH335May cause respiratory irritation
Source: PubChem GHS Classification. Always consult the SDS for handling.
Chemical IdentifiersSMILES · InChI
InChI
InChI=1S/C7H5BrO3/c8-6-3-1-5(11-6)2-4-7(9)10/h1-4H,(H,9,10)/b4-2+
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
3-bromo-5-hydroxybenzoic acid
CID 15735511 · 217.0 g/mol
6-bromo-1,3-benzodioxol-5-ol
CID 229148 · 217.0 g/mol
4-bromo-3-hydroxybenzoic acid
CID 6420973 · 217.0 g/mol