3-Nitro-phthalic Acid 2-methyl ester - CAS 6744-85-0
Catalog: |
BB075775 |
Product Name: |
3-Nitro-phthalic Acid 2-methyl ester |
CAS: |
6744-85-0 |
Synonyms: |
2-(methoxycarbonyl)-3-nitrobenzoic acid; 2-methoxycarbonyl-3-nitrobenzoic acid; 3-Nitro-phthalic acid 2-methyl ester; 2-(Methoxycarbonyl)-3-nitrobenzoicacid |
IUPAC Name: | 2-methoxycarbonyl-3-nitrobenzoic acid |
Description: | 3-Nitro-phthalic Acid 2-methyl ester (cas# 6744-85-0) is a useful research chemical. |
Molecular Weight: | 225.15 |
Molecular Formula: | C9H7NO6 |
Canonical SMILES: | COC(=O)C1=C(C=CC=C1[N+](=O)[O-])C(=O)O |
InChI: | InChI=1S/C9H7NO6/c1-16-9(13)7-5(8(11)12)3-2-4-6(7)10(14)15/h2-4H,1H3,(H,11,12) |
InChI Key: | UTEQVEMDYYOJGM-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: | 310 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 225.02733694 |
Formal Charge: | 0 |
Heavy Atom Count: | 16 |
Hydrogen Bond Acceptor Count: | 6 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 225.02733694 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 109Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.1 |
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