| CAS Number | 160877-40-7 |
| Catalog Number | AG001VFK(AGN-PC-0NACQE) |
| Chemical Name | Benzenepropanoic acid, 4-fluoro-3-nitro- |
| IUPAC Name | 3-(4-fluoro-3-nitrophenyl)propanoic acid |
| InChI | InChI=1S/C9H8FNO4/c10-7-3-1-6(2-4-9(12)13)5-8(7)11(14)15/h1,3,5H,2,4H2,(H,12,13) |
| InChI Key | IHRNYARREWSFGQ-UHFFFAOYSA-N |
| MDL Number | MFCD25959676 |
| Molecular Formula | C9H8FNO4 |
| Molecular Weight | 213.1625 |
| SMILES | O=C(O)CCC1=CC=C(F)C([N+]([O-])=O)=C1 |
| Synonyms | 160877-40-7,
3-(4-Fluoro-3-nitrophenyl)propanoic acid,
3-(4-fluoro-3-nitrophenyl)propionic acid,
Benzenepropanoic acid, 4-fluoro-3-nitro-,
SCHEMBL5484599,
IHRNYARREWSFGQ-UHFFFAOYSA-N,
1990AJ,
MFCD25959676,
ZINC34452360,
AKOS023873992,
KS-0000026L,
C9H8FNO4,
CID10774937,
3-(4-fluoro-3-nitro-phenyl)propanoic Acid,
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| Complexity | 253 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 213.044g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 213.164g/mol |
| Monoisotopic Mass | 213.044g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 83.1A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 1.6 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
Lot Number