5-Bromo-2-furanecarboxylic acid
Basic information
- CAS
585-70-6- Standard SMILES
O=C(O)c1ccc(Br)o1- InChIKey
YVTQHZDUDUCGRD-UHFFFAOYSA-N- Molecular formula
- C5H3BrO3
- Average molar mass
- 190.98 g/mol
- Monoisotopic mass
- 189.92655606
Names & identifiers
- Preferred name
- 5-Bromo-2-furanecarboxylic acid
- IUPAC
- 5-bromofuran-2-carboxylic acid
- English name
- 5-Bromofuroic acid
- Molecular formula
- C5H3BrO3
- Molecular weight
- 190.98
Names & synonyms
585-70-65-Bromo-2-furancarboxylic acid2-Furancarboxylic acid, 5-bromo-5-Bromo-2-furanecarboxylic acidEINECS 209-559-7AI3-23597DTXSID40207218NSC 322215Bromofuroic acid5Bromo2furoic acidRefChem:5332302Furancarboxylic acid, 5bromo
Show more names
AKOS BBB/212AKOS AUF06745-BromofuroicaciAKOS BBS-000037435-bromofuran acidTIMTEC-BB SBB003644RARECHEM AL BE 0601
DTXCID40129709209-559-7InChI=1/C5H3BrO3/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,85-bromofuran-2-carboxylic acid5-Bromo-2-furoic acid5-Bromofuroic acid5-Bromo-furan-2-carboxylic acidMFCD00003239
Database identifiers
- CAS
585-70-6- PubChem CID
- 68511
- DTXSID
DTXSID40207218- EC Number
- 209-559-7
- Nikkaji
- J188.454I
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 125
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Organic Acids
Physical DescriptionWhite to cream flakes; [Acros Organics MSDS]
Physicochemical properties
- Melting point
- 188 · 188-190 °C(lit.)
- Boiling point
- 281.6 · 281.6±25.0 °C(Predicted)
- Density
- 1.7703 · 1.7703 (rough estimate)
- refractive index
- 1.469 · 1.4690 (estimate)
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- pka
- 2.84 · 2.84±0.10(Predicted)
- form
- Crystalline Flakes or Powder
- color
- White to cream or beige
- BRN
- 118354 · 118354
- InChI
- 1S/C5H3BrO3/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)
- InChIKey
- YVTQHZDUDUCGRD-UHFFFAOYSA-N
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
H315 (10.9%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 46 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryMay cause irritation; [Acros Organics MSDS]
Hazard Classes and CategoriesSkin Irrit. 2 (10.9%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29321900
- risk_code
- 36
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25-39-26
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H319
- Hazard Classifications
- Eye Irrit. 2
- Precautionary statements
- P305+P351+P338
Chemistry & industry
Applications
Uses5-Bromofuroic acid serves as a precursor for synthesizing 4-(methoxycarbonyl)phenyl 5-bromofuran-2-carboxylate via Steglich esterification with methylparaben, using DCC and DMAP[6].
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
201 records
Compound notes
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