2-[(4-nitrophenyl)thio]acetic Acid - CAS 3406-75-5
Catalog: |
BB021953 |
Product Name: |
2-[(4-nitrophenyl)thio]acetic Acid |
CAS: |
3406-75-5 |
Synonyms: |
2-[(4-nitrophenyl)thio]acetic acid; 2-(4-nitrophenyl)sulfanylacetic acid |
IUPAC Name: | 2-(4-nitrophenyl)sulfanylacetic acid |
Description: | 2-[(4-nitrophenyl)thio]acetic Acid (CAS# 3406-75-5) is a useful research chemical. |
Molecular Weight: | 213.21 |
Molecular Formula: | C8H7NO4S |
Canonical SMILES: | C1=CC(=CC=C1[N+](=O)[O-])SCC(=O)O |
InChI: | InChI=1S/C8H7NO4S/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11) |
InChI Key: | AMSJBNMFXXARTQ-UHFFFAOYSA-N |
Boiling Point: | 417.2 °C at 760 mmHg |
Density: | 1.48 g/cm3 |
MDL: | MFCD00024709 |
LogP: | 2.29470 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2017156181-A1 | 3-phosphoglycerate dehydrogenase inhibitors and uses thereof | 20160309 |
EP-2619177-A1 | Matrix metalloproteinase inhibitors | 20100924 |
EP-2619185-A1 | Matrix metalloproteinase inhibitors | 20100924 |
WO-2012038942-A1 | Matrix metalloproteinase inhibitors | 20100924 |
WO-2012038943-A1 | Matrix metalloproteinase inhibitors | 20100924 |
PMID | Publication Date | Title | Journal |
11932542 | 20020401 | Hydrogen-bonded molecular ladders in S-(4-nitrophenyl)thioglycolic acid | Acta crystallographica. Section C, Crystal structure communications |
Complexity: | 220 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 213.00957888 |
Formal Charge: | 0 |
Heavy Atom Count: | 14 |
Hydrogen Bond Acceptor Count: | 5 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 213.00957888 |
Rotatable Bond Count: | 3 |
Topological Polar Surface Area: | 108 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.7 |
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