Methyl 5-Methyl-2-nitrobenzoate - CAS 20587-30-8
Catalog: |
BB016082 |
Product Name: |
Methyl 5-Methyl-2-nitrobenzoate |
CAS: |
20587-30-8 |
Synonyms: |
5-methyl-2-nitrobenzoic acid methyl ester; methyl 5-methyl-2-nitrobenzoate |
IUPAC Name: | methyl 5-methyl-2-nitrobenzoate |
Description: | Methyl 5-Methyl-2-nitrobenzoate (CAS# 20587-30-8) is a useful research chemical. |
Molecular Weight: | 195.17 |
Molecular Formula: | C9H9NO4 |
Canonical SMILES: | CC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)OC |
InChI: | InChI=1S/C9H9NO4/c1-6-3-4-8(10(12)13)7(5-6)9(11)14-2/h3-5H,1-2H3 |
InChI Key: | KFOICDVZQKFCGM-UHFFFAOYSA-N |
LogP: | 2.21300 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P264, P270, P301+P312, P330, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
CN-109096170-B | Near-infrared dye, targeted imaging agent, nano-carrier, anti-cancer drug and application thereof | 20180815 |
US-2017158680-A1 | Heterocyclic compounds, process for preparation of the same and use thereof | 20140307 |
US-2016222014-A1 | Compounds for regulating fak and/or src pathways | 20130910 |
WO-2015038417-A1 | Compounds for regulating fak and/or src pathways | 20130910 |
US-2013281398-A1 | Treatment of diseases by epigenetic regulation | 20120419 |
Complexity: | 236 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 195.05315777 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 195.05315777 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 72.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2 |
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