p-Nitrohydrocinnamic acid - CAS 16642-79-8
Catalog: |
BB012279 |
Product Name: |
p-Nitrohydrocinnamic acid |
CAS: |
16642-79-8 |
Synonyms: |
3-(4-nitrophenyl)propanoic acid; 3-(4-nitrophenyl)propanoic acid |
IUPAC Name: | 3-(4-nitrophenyl)propanoic acid |
Description: | 3-(4-Nitrophenyl)propionic Acid (CAS# 16642-79-8) is a useful research chemical. |
Molecular Weight: | 195.17 |
Molecular Formula: | C9H9NO4 |
Canonical SMILES: | C1=CC(=CC=C1CCC(=O)O)[N+](=O)[O-] |
InChI: | InChI=1S/C9H9NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-2,4-5H,3,6H2,(H,11,12) |
InChI Key: | VZOPVJNBOQOLPN-UHFFFAOYSA-N |
Boiling Point: | 382.7 °C at 760 mmHg |
Purity: | 98.0% |
Density: | 1.343 g/cm3 |
MDL: | MFCD00126834 |
LogP: | 2.13520 |
GHS Hazard Statement: | H302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
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Complexity: | 215 |
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: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 195.05315777 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 83.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.3 |
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