4-Methyl-3-nitrobenzaldehyde - CAS 31680-07-6
Catalog: |
BB021020 |
Product Name: |
4-Methyl-3-nitrobenzaldehyde |
CAS: |
31680-07-6 |
Synonyms: |
4-methyl-3-nitrobenzaldehyde |
IUPAC Name: | 4-methyl-3-nitrobenzaldehyde |
Description: | 4-Methyl-3-nitrobenzaldehyde (CAS# 31680-07-6) is a useful research chemical. |
Molecular Weight: | 165.15 |
Molecular Formula: | C8H7NO3 |
Canonical SMILES: | CC1=C(C=C(C=C1)C=O)[N+](=O)[O-] |
InChI: | InChI=1S/C8H7NO3/c1-6-2-3-7(5-10)4-8(6)9(11)12/h2-5H,1H3 |
InChI Key: | KHWGAWBXQOKXIJ-UHFFFAOYSA-N |
Boiling Point: | 276.3 °C at 760 mmHg |
Melting Point: | 43-54 °C |
Purity: | > 98 % |
Density: | 1.278 g/cm3 |
Appearance: | Yellow crystalline powder |
MDL: | MFCD00017011 |
LogP: | 2.23890 |
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 |
CN-112574199-A | Heterocyclic compounds as Kras-G12C inhibitors | 20200520 |
CN-112574199-B | Heterocyclic compounds as Kras-G12C inhibitors | 20200520 |
WO-2021138694-A1 | Heteroaryl compounds as inhibitors of programmed necrosis pathway, composition and method using the same | 20200102 |
DE-102019210983-A1 | Increasing the stability of agents for treating keratin material | 20190724 |
WO-2021013420-A1 | Increasing the stability of agents for treating keratin material | 20190724 |
PMID | Publication Date | Title | Journal |
21588745 | 20100828 | 4-Methyl-3-nitro-benzaldehyde | Acta crystallographica. Section E, Structure reports online |
Complexity: | 187 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 165.042593085 |
Formal Charge: | 0 |
Heavy Atom Count: | 12 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 165.042593085 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 62.9 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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