Basic information
- CAS
871502-87-3- Standard SMILES
O=Cc1cc(Br)ccc1C(=O)O- InChIKey
GHVFFWJIPXPVBE-UHFFFAOYSA-N- Molecular formula
- C8H5BrO3
- Average molar mass
- 229.03 g/mol
- Monoisotopic mass
- 227.94221
Names & identifiers
- Preferred name
- 4-Bromo-2-formylbenzoic acid
- IUPAC
- 4-bromo-2-formylbenzoic acid
- English name
- 4-Bromo-2-formylbenzoic acid
- Molecular formula
- C8H5BrO3
- Molecular weight
- 229.03
Names & synonyms
4-Bromo-2-formylbenzoic acid871502-87-3DTXSID40582234RefChem:290738DTXCID20532999814-637-4Benzoic acid, 4-bromo-2-formyl-MFCD110363744-Bromo-2-formyl-benzoic acid4-Bromo-2-formylbenzoicacidSCHEMBL3306919GHVFFWJIPXPVBE-UHFFFAOYSA-N
Show more names
WJB50287AKOS005209323PB43641DA-39935SY2426644-bromo-2-formylbenzoic acid - [B28698]CS-0119817EN300-156450
Database identifiers
- CAS
871502-87-3- PubChem CID
- 16092907
- DTXSID
DTXSID40582234- EC Number
- 814-637-4
- Nikkaji
- J2.245.228B
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
- Boiling point
- 360.6 · 360.6±32.0 °C(Predicted)
- Density
- 1.764 · 1.764±0.06 g/cm3(Predicted)
- storage temp.
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- pka
- 4.34 · 4.34±0.10(Predicted)
- form
- powder
- color
- White
- InChI
- InChI=1S/C8H5BrO3/c9-6-1-2-7(8(11)12)5(3-6)4-10/h1-4H,(H,11,12)
- InChIKey
- GHVFFWJIPXPVBE-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC=C(Br)C=C1C=O
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
- 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
Warning
H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
Safety data
- hs_code
- 2918300090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P280-P301+P312-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses4-Bromo-2-aldehyde benzoic acid is mainly used in the field of organic synthesis, especially as an intermediate in pharmaceutical chemistry and materials science.
Preparation methods
PreparationBromophthalide 4a/4b was placed in an RB-flask and H₂O (0.1 g/mL) was added. The reaction mixture was then stirred for 3 hours and heated to 90-100°C. Meanwhile, the white solid bromophthalide 4a/4b was slowly dissolved in warm water for 3 hours, and TLC was checked to confirm the completion of the starting material. The reaction mixture was then cooled to room temperature. The aqueous solution was extracted with ethyl acetate, and the organic layer was dried over anhydrous Na₂SO₄. The ethyl acetate was concentrated to dryness to give a white solid, 4-BROMO-2-FORMYLBENZOIC ACID.
Suppliers60 total
上海康恩博医药科技有限公司17510465506 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
上海凌凯科技股份有限公司58950110 13124863828 · [email protected]
Suzhou ARTK Medchem Co., Ltd.
Related reactions
3 records
Compound notes
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