3-Bromo-4-methoxy-5-methylbenzoic acid
Basic information
- CAS
808750-20-1- Standard SMILES
COc1c(C)cc(C(=O)O)cc1Br- InChIKey
FWHQYRNZHDJCGZ-UHFFFAOYSA-N- Molecular formula
- C9H9BrO3
- Average molar mass
- 245.07 g/mol
- Monoisotopic mass
- 243.97351
Names & identifiers
- Preferred name
- 3-Bromo-4-methoxy-5-methylbenzoic acid
- IUPAC
- 3-bromo-4-methoxy-5-methylbenzoic acid
- English name
- 5-Bromo-4-methoxy-3-methylbenzoic acid
- Molecular formula
- C9H9BrO3
- Molecular weight
- 245.07
Names & synonyms
808750-20-13-Bromo-4-methoxy-5-methylbenzoic acid5-BROMO-4-METHOXY-3-METHYLBENZOIC ACIDMFCD11044845SCHEMBL40070352DTXSID507016713-Bromo-4-methoxy-5-methyl-benzoic AcidDB-317492Benzoic acid, 3-bromo-4-methoxy-5-methyl-
Database identifiers
- CAS
808750-20-1- PubChem CID
- 53439028
- DTXSID
DTXSID50701671
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 195
Physicochemical properties
- Melting point
- 205 · 205-206 °C
- Boiling point
- 332.6 · 332.6±42.0 °C(Predicted)
- Density
- 1.546 · 1.546±0.06 g/cm3(Predicted)
- pka
- 4.15 · 4.15±0.10(Predicted)
- HS Code
- 2916399090 · 2916399090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 2916399090
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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