2-Nitro-4-(trifluoromethyl)benzoic acid - CAS 320-94-5
Catalog: |
BB021164 |
Product Name: |
2-Nitro-4-(trifluoromethyl)benzoic acid |
CAS: |
320-94-5 |
Synonyms: |
2-nitro-4-(trifluoromethyl)benzoic acid |
IUPAC Name: | 2-nitro-4-(trifluoromethyl)benzoic acid |
Description: | 2-Nitro-4-(trifluoromethyl)benzoic acid is a compound useful in organic synthesis. |
Molecular Weight: | 235.12 |
Molecular Formula: | C8H4F3NO4 |
Canonical SMILES: | C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])C(=O)O |
InChI: | InChI=1S/C8H4F3NO4/c9-8(10,11)4-1-2-5(7(13)14)6(3-4)12(15)16/h1-3H,(H,13,14) |
InChI Key: | MYSAXQPTXWKDPQ-UHFFFAOYSA-N |
Boiling Point: | 306.6 °C at 760 mmHg |
Melting Point: | 134-138 °C |
Purity: | 95 % |
Density: | 1.596 g/cm3 |
Appearance: | Light yellow to brown powder |
Storage: | Store in tight containers in a cool and dry place. |
MDL: | MFCD00007142 |
LogP: | 2.83500 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
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PMID | Publication Date | Title | Journal |
18400388 | 20081215 | Predicting activation energy of thermolysis of polynitro arenes through molecular structure | Journal of hazardous materials |
19039335 | 20080101 | Identification of 2-[2-nitro-4-(trifluoromethyl)benzoyl]- cyclohexane-1,3-dione metabolites in urine of patients suffering from tyrosinemia type I with the use of 1H and 19F NMR spectroscopy | Acta biochimica Polonica |
Complexity: | 299 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 235.00924210 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 235.00924210 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 83.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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