3,4-Dinitrobenzaldehyde - CAS 35998-98-2
Catalog: |
BB066456 |
Product Name: |
3,4-Dinitrobenzaldehyde |
CAS: |
35998-98-2 |
Synonyms: |
3,4-dinitrobenzaldehyde; 3,4-Dinitro-benzaldehyde |
IUPAC Name: | 3,4-dinitrobenzaldehyde |
Description: | 3,4-Dinitrobenzaldehyde (cas# 35998-98-2) is a useful research chemical. It's used in the preparation of unsaturated carboxamides for treatment of neuroinflammatory diseases. |
Molecular Weight: | 196.12 |
Molecular Formula: | C7H4N2O5 |
Canonical SMILES: | C1=CC(=C(C=C1C=O)[N+](=O)[O-])[N+](=O)[O-] |
InChI: | InChI=1S/C7H4N2O5/c10-4-5-1-2-6(8(11)12)7(3-5)9(13)14/h1-4H |
InChI Key: | HWEAXMDJIUCDRB-UHFFFAOYSA-N |
References: | Yoon, S. H., et al. Repub. Korean Kongkae Taeho Kongbo (2021), KR 2021057300 A 20210521. |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 |
Signal Word: | Warning |
Complexity: | 256 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 196.01202123 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 196.01202123 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 109Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1 |
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