4-Cyano-3-nitrobenzoic Acid - CAS 153775-42-9
Catalog: |
BB073104 |
Product Name: |
4-Cyano-3-nitrobenzoic Acid |
CAS: |
153775-42-9 |
Synonyms: |
4-cyano-3-nitrobenzoic acid; 4-cyano-3-nitro-benzoic acid; 4-Cyano-3-nitrobenzoicacid; 3-Nitro-4-cyanobenzoic acid |
IUPAC Name: | 4-cyano-3-nitrobenzoic acid |
Description: | 4-cyano-3-nitrobenzoic acid (cas# 153775-42-9) is a useful research chemical. |
Molecular Weight: | 192.13 |
Molecular Formula: | C8H4N2O4 |
Canonical SMILES: | C1=CC(=C(C=C1C(=O)O)[N+](=O)[O-])C#N |
InChI: | InChI=1S/C8H4N2O4/c9-4-6-2-1-5(8(11)12)3-7(6)10(13)14/h1-3H,(H,11,12) |
InChI Key: | JVPRJKPSKHSUDO-UHFFFAOYSA-N |
Melting Point: | 193-195°C |
Solubility: | DMSO (Slightly), Methanol (Slightly) |
Appearance: | Pale Yellow to Light Yellow Solid |
Storage: | 4°C |
GHS Hazard Statement: | H302+H312+H332 (100%): Harmful if swallowed, in contact with skin or if inhaled [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: | 300 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 192.01710661 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 192.01710661 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 107Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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