5-(4-Chlorophenyl)-2-furoic acid
Basic information
- CAS
41019-45-8- Standard SMILES
O=C(O)c1ccc(-c2ccc(Cl)cc2)o1- InChIKey
XIPQHWUSDHTXOO-UHFFFAOYSA-N- Molecular formula
- C11H7ClO3
- Average molar mass
- 222.62 g/mol
- Monoisotopic mass
- 222.00837176
Overview
5-(4-Chlorophenyl)-2-furoic acid is a furoic acid.
Names & identifiers
- Preferred name
- 5-(4-Chlorophenyl)-2-furoic acid
- IUPAC
- 5-(4-chlorophenyl)furan-2-carboxylic acid
- English name
- 5-(4-Chlorophenyl)-2-furoic acid
- Molecular formula
- C11H7ClO3
- Molecular weight
- 222.62
Names & synonyms
5-(4-Chlorophenyl)-2-furoic acid41019-45-8DTXSID10352441RefChem:299878DTXCID80303506628-208-25-(4-chlorophenyl)furan-2-carboxylic Acid5-(4-Chloro-phenyl)-furan-2-carboxylic acidMFCD002165872-Furancarboxylic acid, 5-(4-chlorophenyl)-CHEMBL197430Acid, 62
Show more names
AKOS BAR-0043ASISCHEM T31175IFLAB-BB F0722-7390ART-CHEM-BB B025312RARECHEM AL BO 1471TIMTEC-BB SBB0033385-(4-chlorophenyl)-2-acid5-(4-Chlorphenyl)-furan-2-carbonsure5-(4-Chlorophenyl)-2-furoic acid 97%
5-(p-chlorophenyl)furoic acid5-(4-chlorophenyl)furoic acidorb3030787SCHEMBL12862185-(p-Chlorophenyl)-2furoic acidCHEBI:194673XIPQHWUSDHTXOO-UHFFFAOYSA-NBDBM773771
Database identifiers
- CAS
41019-45-8- PubChem CID
- 726693
- DTXSID
DTXSID10352441- ChEMBL
CHEMBL197430- ChEBI
CHEBI:194673- EC Number
- 628-208-2
- Nikkaji
- J1.044.107B
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 50.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 236
Physicochemical properties
- Melting point
- 198 · 198-201 °C (dec.)(lit.)
- Boiling point
- 394.4 · 394.4±32.0 °C(Predicted)
- Density
- 1.374 · 1.374±0.06 g/cm3(Predicted)
- storage temp.
- 2 · Storage temp. 2-8°C
- pka
- 3 · 3.00±0.10(Predicted)
- form
- Powder
- color
- Pale brown
- InChI
- 1S/C11H7ClO3/c12-8-3-1-7(2-4-8)9-5-6-10(15-9)11(13)14/h1-6H,(H,13,14)
- InChIKey
- XIPQHWUSDHTXOO-UHFFFAOYSA-N
- SMILES
- OC(=O)c1ccc(o1)-c2ccc(Cl)cc2
- CAS DataBase Reference
- 41019 · 41019-45-8(CAS DataBase Reference)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
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 (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 39 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
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29321900
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
Uses5-(4-Chlorophenyl)-2-furoic acid (5-(4-chlorophenyl)-2-furancarboxylic acid) is a 5-aryl-2-furancarboxylic acid. It has been synthesized by oxidation of the corresponding furaldehyde with silver nitrate and sodium hydroxide. It serves as an intermediate for the synthesis of 5-(5-aryl-2-furyl)-tetrazol-1-ylacetic acids, which are employed in the synthesis of semisynthetic cephalosporines.
General Description5-(4-Chlorophenyl)-2-furoic acid (5-(4-chlorophenyl)-2-furancarboxylic acid) is a 5-aryl-2-furancarboxylic acid. It has been synthesized by oxidation of the corresponding furaldehyde with silver nitrate and sodium hydroxide. It serves as an intermediate for the synthesis of 5-(5-aryl-2-furyl)-tetrazol-1-ylacetic acids, which are employed in the synthesis of semisynthetic cephalosporines.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 5-(4-Chlorophenyl)-2-furoic acid is a furoic acid.
Related reactions
39 records
Compound notes
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