5-(2-Nitrophenyl)-2-furoic acid
Basic information
- CAS
29048-34-8- Standard SMILES
O=C(O)c1ccc(-c2ccccc2[N+](=O)[O-])o1- InChIKey
XUFDYUSOQQYQRL-UHFFFAOYSA-N- Molecular formula
- C11H7NO5
- Average molar mass
- 233.18 g/mol
- Monoisotopic mass
- 233.03242232
Names & identifiers
- Preferred name
- 5-(2-Nitrophenyl)-2-furoic acid
- IUPAC
- 5-(2-nitrophenyl)furan-2-carboxylic acid
- English name
- 5-(2-Nitrophenyl)-2-furancarboxylic acid
- Molecular formula
- C11H7NO5
- Molecular weight
- 233.18
Names & synonyms
5-(2-nitrophenyl)furan-2-carboxylic acid29048-34-85-(2-Nitrophenyl)-2-furoic acid2-Furancarboxylic acid, 5-(2-nitrophenyl)-GAR5WG9DZJ2-Furoic acid, 5-(o-nitrophenyl)-5-(o-Nitrophenyl)-2-furancarboxylic acidCHEMBL-4253865-{2-nitrophenyl}-2-furoic acidRefChem:101629620-654-6MFCD00274243
Show more names
AKOS BB-8341ASISCHEM T31189ART-CHEM-BB B025356RARECHEM AL BE 0773TIMTEC-BB SBB003260LABOTEST-BB LT001593795-(2-Nitrophenyl)-2-furoic acid, GC 98%5-(2-Nitrophenyl)-2-furancarboxylic acid5-(3-Nitrophenyl)-furane-2-carboxylic acid
CHEMBL425386O-Nitrophenylfuroic acidUNII-GAR5WG9DZJ5-(2-Nitrophenyl)-2-furan carboxylic acidAN-465/25028012SCHEMBL2089396XUFDYUSOQQYQRL-UHFFFAOYSA-NHMS3604O16
Database identifiers
- CAS
29048-34-8- PubChem CID
- 736027
- ChEMBL
CHEMBL425386- UNII
- GAR5WG9DZJ
- EC Number
- 620-654-6
- Nikkaji
- J1.362.008C
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 96.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 313
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 216 · 216-219 °C(lit.)
- Boiling point
- 433.405 · 433.405±35.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.44 · 1.440±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.865 · 2.865±0.10(predicted)
- CAS DataBase Reference
- 29048 · 29048-34-8(CAS DataBase Reference)
- FDA UNII
- 5 WG9DZJ · GAR5WG9DZJ
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
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 40 reports by companies from 3 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
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Related reactions
2 records
Compound notes
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