5-(3-Chlorophenyl)furan-2-carboxylic acid

HCID 736256

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Basic information

CAS: 41019-44-7
Standard SMILES: O=C(O)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: OWEBZHHXEPQWQW-UHFFFAOYSA-N
Molecular formula: C11H7ClO3
Average molar mass: 222.62 g/mol
Monoisotopic mass: 222.00837176

Names & identifiers

Preferred name: 5-(3-Chlorophenyl)furan-2-carboxylic acid
IUPAC: 5-(3-chlorophenyl)furan-2-carboxylic acid
English name: 5-(3-CHLORO-PHENYL)-FURAN-2-CARBOXYLIC ACID
Molecular formula: C11H7ClO3
Molecular weight: 222.62

Names & synonyms

5-(3-chlorophenyl)furan-2-carboxylic acid41019-44-75-(3-chlorophenyl)-2-furoic acid5-(3-Chloro-phenyl)-furan-2-carboxylic acidCHEMBL1972732-Furancarboxylicacid, 5-(3-chlorophenyl)-2-Furancarboxylic acid, 5-(3-chlorophenyl)-5-(3-Chlorophenyl)-2-furancarboxylic Acid; 5-(3-Chlorophenyl)-2-furoic Acid; 5-(m-Chlorophenyl)-2-furancarboxylic AcidMLS000123355SCHEMBL3061978DTXSID40352979OWEBZHHXEPQWQW-UHFFFAOYSA-N

Show more names

100566AKOS BAR-0042ASISCHEM T31164ZERENEX E/4047317RARECHEM AL BE 0797TIMTEC-BB SBB009791ART-CHEM-BB B0253115-(3-Chlorophenyl)-2-carboxylic acid5-(3-chlorophenyl)-2-furancarboxylic acid

HMS1684M08HMS2457A17BDBM50175434MFCD02067340STK034560AKOS000289091AT41298PS-5896

Database identifiers

CAS: 41019-44-7
PubChem CID: 736256
DTXSID: DTXSID40352979
ChEMBL: CHEMBL197273
Nikkaji: J2.111.077I

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 50.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 244

Physicochemical properties

Melting point: 177 · 177-178oC
Boiling point: 398.6 · 398.6±32.0 °C(Predicted)
Density: 1.374 · 1.374±0.06 g/cm3(Predicted)
storage temp.: Refrigerator
solubility: DMSO (Slightly), Methanol (Slightly)
pka: 3.02 · 3.02±0.10(Predicted)
form: Solid
color: White
CAS DataBase Reference: 41019 · 41019-44-7(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07,GHS02
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H228
Precautionary statements: 501 · P501-P270-P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330
Hazard Codes: Xi
Hazard Note: Irritant
HS Code: 2932190090 · 2932190090

Safety & regulation

Safety data

hs_code: 2932190090
Signal word: Warning
Symbol(GHS): GHS07,GHS02
hazard_code: Xi
hazard_note: Irritant
Hazard statements: H302-H315-H319-H228
Precautionary statements: P501-P270-P240-P210-P241-P264-P280-P302+P352-P370+P378-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330

Chemistry & industry

Applications

Uses5-(3-Chlorophenyl)-2-furoic acid is a reactant in the preparation of dantrolene (D185000) which has a potential to treat vascular dysfunction.