Methyl 4-Cyano-2-nitrobenzoate - CAS 52449-76-0
Catalog: |
BB027831 |
Product Name: |
Methyl 4-Cyano-2-nitrobenzoate |
CAS: |
52449-76-0 |
Synonyms: |
4-cyano-2-nitrobenzoic acid methyl ester; methyl 4-cyano-2-nitrobenzoate |
IUPAC Name: | methyl 4-cyano-2-nitrobenzoate |
Description: | Methyl 4-Cyano-2-nitrobenzoate (CAS# 52449-76-0 ) is a useful research chemical. |
Molecular Weight: | 206.15 |
Molecular Formula: | C9H6N2O4 |
Canonical SMILES: | COC(=O)C1=C(C=C(C=C1)C#N)[N+](=O)[O-] |
InChI: | InChI=1S/C9H6N2O4/c1-15-9(12)7-3-2-6(5-10)4-8(7)11(13)14/h2-4H,1H3 |
InChI Key: | VNJLHPJTOHUNQK-UHFFFAOYSA-N |
LogP: | 1.77628 |
GHS Hazard Statement: | H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] |
Precautionary Statement: | P261, P272, P273, P280, P302+P352, P321, P333+P313, P363, P391, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2021209900-A1 | Inhibitors of human immunodeficiency virus replication | 20200415 |
WO-2021148934-A1 | An improved hydrogenation process using a transition metal complex catalyst | 20200120 |
WO-2021148935-A1 | A transition metal complex compound | 20200120 |
CN-109879817-B | Preparation method of mesosulfuron-methyl | 20190319 |
CN-111592465-A | Method for preparing 2-amino-4-aminomethyl methyl benzoate and hydrochloride thereof | 20190220 |
Complexity: | 314 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 206.03275668 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 206.03275668 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 95.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.4 |
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