3-Chloro-4-ethylnitrobenzene - CAS 42782-54-7
Catalog: |
BB070100 |
Product Name: |
3-Chloro-4-ethylnitrobenzene |
CAS: |
42782-54-7 |
Synonyms: |
2-Chloro-1-ethyl-4-nitrobenzene; 2-Chloro-4-nitroethylbenzene; 3-Chloro-4- ethyl-1-nitrobenzene; 3-Chloro-4-ethylnitrobenzene |
IUPAC Name: | 2-chloro-1-ethyl-4-nitrobenzene |
Description: | 3-Chloro-4-ethylnitrobenzene is used in the synthesis of glycine receptor antagonists in the treatment of ischemia and stroke. |
Molecular Weight: | 185.61 |
Molecular Formula: | C8H8ClNO2 |
Canonical SMILES: | CCC1=C(C=C(C=C1)[N+](=O)[O-])Cl |
InChI: | InChI=1S/C8H8ClNO2/c1-2-6-3-4-7(10(11)12)5-8(6)9/h3-5H,2H2,1H3 |
InChI Key: | YOIYZHDXMDAXOA-UHFFFAOYSA-N |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P301+P317, P330, and P501 |
Signal Word: | Warning |
Complexity: | 169 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 185.0243562 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 185.0243562 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 45.8Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.2 |
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