3-Nitrophenylacetic acid - CAS 1877-73-2
Catalog: |
BB014444 |
Product Name: |
3-Nitrophenylacetic acid |
CAS: |
1877-73-2 |
Synonyms: |
2-(3-nitrophenyl)acetic acid |
IUPAC Name: | 2-(3-nitrophenyl)acetic acid |
Description: | 3-Nitrophenylacetic acid (CAS# 1877-73-2) is a useful synthetic intermediate. |
Molecular Weight: | 181.15 |
Molecular Formula: | C8H7NO4 |
Canonical SMILES: | C1=CC(=CC(=C1)[N+](=O)[O-])CC(=O)O |
InChI: | InChI=1S/C8H7NO4/c10-8(11)5-6-2-1-3-7(4-6)9(12)13/h1-4H,5H2,(H,10,11) |
InChI Key: | WUKHOVCMWXMOOA-UHFFFAOYSA-N |
Boiling Point: | 373.8 °C at 760 mmHg |
Purity: | 97+ % |
Density: | 1.407 g/cm3 |
Appearance: | Pale orange solid |
MDL: | MFCD00007278 |
LogP: | 1.74510 |
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 |
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PMID | Publication Date | Title | Journal |
17088634 | 20061101 | 3-Nitrophenylacetic acid: a three-dimensional hydrogen-bonded framework structure containing substructures in zero, one and two dimensions | Acta crystallographica. Section C, Crystal structure communications |
Complexity: | 211 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 181.03750770 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 181.03750770 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 83.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.5 |
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