Basic information
- CAS
664318-78-9- Standard SMILES
COc1cc(CO)cc(Br)c1OCc1ccc(C(=O)O)cc1- InChIKey
PEGJVTINIIQLGE-UHFFFAOYSA-N- Molecular formula
- C16H15BrO5
- Average molar mass
- 367.19 g/mol
Names & identifiers
- Preferred name
- 4-[[2-Bromo-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]benzoic acid
- IUPAC
- 4-[[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]benzoic acid
- English name
- 4-{[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]methyl}benzoic acid
- Molecular formula
- C16H15BrO5
- Molecular weight
- 367.19
Names & synonyms
4-[[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]benzoic acid4-{[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]methyl}benzoic acid664318-78-9AH-487/41796911STK113247AKOS001695931Benzoic acid, 4-[[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]methyl]-
Database identifiers
- CAS
664318-78-9
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 76 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 356
Physicochemical properties
- Boiling point
- 535.2 · 535.2±50.0 °C(Predicted)
- Density
- 1.525 · 1.525±0.06 g/cm3(Predicted)
- pka
- 4.15 · 4.15±0.10(Predicted)
Chemistry & industry
Suppliers2 total
SPECS[email protected]
VITAS-BB—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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