4-(Allylamino)-3-nitrobenzoic acid

Base Information

• Chemical Name: 4-(Allylamino)-3-nitrobenzoic acid
• CAS No.: 160219-82-9
• Molecular Formula: C10H10N2O4
• Molecular Weight: 222.19700
• ChEMBL ID: CHEMBL236013
• DSSTox Substance ID: DTXSID40471053
• Nikkaji Number: J2.501.069H
• Pharos Ligand ID: ZF1XU22MXTXP
• Wikidata: Q82299452
• Mol file: 160219-82-9.mol

Synonyms:4-(allylamino)-3-nitrobenzoic acid;160219-82-9;3-nitro-4-(prop-2-enylamino)benzoic Acid;CHEMBL236013;SCHEMBL8893097;3-Nitro-4-allylaminobenzoic acid;DTXSID40471053;CLXPQLMFDNLGKL-UHFFFAOYSA-N;4-(allylamino)-3-nitrobenzoicacid;AKOS000216026

Chemical Property of 4-(Allylamino)-3-nitrobenzoic acid

Chemical Property:

• Boiling Point: 410.2±45.0 °C(Predicted)
• PKA: 4.06±0.10(Predicted)
• PSA: 95.15000
• Density: 1.376±0.06 g/cm3(Predicted)
• LogP: 2.48710
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 222.06405680
• Heavy Atom Count: 16
• Complexity: 287

Purity/Quality:

98%min ^*data from raw suppliers

4-(Allylamino)-3-nitrobenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CCNC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]