5-Chlorofuran-2-carboxylic acid

HCID 234853CAS 618-30-4

Substructure search Find similar structures

Basic information

Standard SMILES: O=C(O)c1ccc(Cl)o1
InChIKey: NNTBDUTXMIMRKK-UHFFFAOYSA-N
Molecular formula: C5H3ClO3
Average molar mass: 146.53 g/mol
Monoisotopic mass: 145.97707164

Names & identifiers

Preferred name: 5-Chlorofuran-2-carboxylic acid
IUPAC: 5-chlorofuran-2-carboxylic acid
English name: 5-Chlorofuran-2-carboxylic acid
Molecular formula: C5H3ClO3
Molecular weight: 146.53

Names & synonyms

5-chlorofuran-2-carboxylic acidDTXSID10284096RefChem:534953DTXCID30235247696-464-2618-30-45-chloro-2-furoic acid2-Furancarboxylic acid, 5-chloro-C5H3ClO3MFCD000932725-chloro-2-furancarboxylic acid2-Furoic acid, 5-chloro-

Show more names

5-Chloropyromucic acid5-chloro-2-furancarboxylate5-chloro-2-furoic acid(SALTDATA: FREE)

5-Chlorofuran-2-carboxylicacid5-chloro-2furoic acidSCHEMBL5847195-chloro-2-furoic acid, AldrichCPRCL8867GEO-03377NSC-3557282CK397B66

Database identifiers

CAS: 618-30-4
PubChem CID: 234853
DTXSID: DTXSID10284096
UNII: 82CK397B66
EC Number: 696-464-2
Nikkaji: J95.791G

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 50.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 125

Physicochemical properties

Melting point: 179 · 179-180 °C
Boiling point: 246.8 · 246.8±20.0 °C(Predicted)
Density: 1.515 · 1.515±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
solubility: DMSO, Methanol (Slightly)
pka: 2.84 · 2.84±0.10(Predicted)
form: solid
color: Pale yellow
InChI: 1S/C5H3ClO3/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8)
InChIKey: NNTBDUTXMIMRKK-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(Cl)o1
FDA UNII: 82 CK397B66 · 82CK397B66
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
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
RIDADR: 3261 · 3261
WGK Germany: 3 · WGK 3
HazardClass: 8 · 8
PackingGroup: Ⅲ
HS Code: 2932190090 · 2932190090
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): 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 3 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 CategoriesSkin Irrit. 2 (100%)

Safety data

wgk: WGK 3
ridadr: 3261
hs_code: 2932190090
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: 8
Storage Class: 11 - Combustible Solids
packing_group: Ⅲ
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses5-Chlorofuran-2-carboxylic Acid is used as a reagent in the synthesis of 3-(5-Chloro-2-furoyl)-3,7-diazabicyclo[3.3.0]octane, a a4b2 nicotinic acetylcholine receptor agonist used for treatment of cognitive disorders.