5-Bromo-2-furanecarboxylic acid

HCID 68511CAS 585-70-6
Substructure searchFind similar structures

Basic information

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

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)

Safety & regulation

GHS classification

GHS Classification · 4 items

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

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

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Related reactions

201 records
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Linked notes

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