5-Bromo-2-formylbenzoic acid
Basic information
- CAS
4785-52-8- Standard SMILES
O=Cc1ccc(Br)cc1C(=O)O- InChIKey
WAMUJTFUQTUCJQ-UHFFFAOYSA-N- Molecular formula
- C8H5BrO3
- Average molar mass
- 229.03 g/mol
- Monoisotopic mass
- 227.94221
Names & identifiers
- Preferred name
- 5-Bromo-2-formylbenzoic acid
- IUPAC
- 5-bromo-2-formylbenzoic acid
- English name
- Benzoic acid, 5-bromo-2-formyl-
- Molecular formula
- C8H5BrO3
- Molecular weight
- 229.03
Names & synonyms
5-Bromo-2-formylbenzoic acid4785-52-8DTXSID40345341RefChem:533226DTXCID90296415820-418-4Benzoic acid, 5-bromo-2-formyl-MFCD067396005-Bromo-2-formyl-benzoic acid5-Bromophthaldehydic acid5-Bromo-2-formylbenzoicacid4-bromo-2-carboxybenzaldehyde
Show more names
Nifedipine Impurity 36
SCHEMBL3923093-Butylphthalide Impurity 585-Bromo-2-formylbenzoic acid #5-bromo-ortho-formylbenzoic acid4- bromo -2- carboxybenzaldehydeXH0678AKOS005209316AS-43826
Database identifiers
- CAS
4785-52-8- PubChem CID
- 603860
- DTXSID
DTXSID40345341- EC Number
- 820-418-4
- Nikkaji
- J2.245.226F
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 193
Physicochemical properties
- Melting point
- 130 · 130-131 °C(Solv: ethanol (64-17-5))
- Boiling point
- 378.2 · 378.2±37.0 °C(Predicted)
- Density
- 1.764 · 1.764±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- form
- powder
- pka
- 4.18 · 4.18±0.10(Predicted)
- color
- Brown
- Symbol(GHS)
- 7 · GHS07,GHS02
- Signal word
- Warning
- Hazard statements
- 315 · H315+H320-H226
- Precautionary statements
- 501 · P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235
- HS Code
- 2918300090 · 2918300090
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (50%)
Safety data
- hs_code
- 2918300090
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS02
- Hazard statements
- H315+H320-H226
- Precautionary statements
- P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235
Suppliers
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Related reactions
4 records
Compound notes
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