3,4,5-Trichloroaniline - CAS 634-91-3
Catalog: |
BB032168 |
Product Name: |
3,4,5-Trichloroaniline |
CAS: |
634-91-3 |
Synonyms: |
3,4,5-trichloroaniline |
IUPAC Name: | 3,4,5-trichloroaniline |
Description: | 3,4,5-Trichloroaniline (CAS# 634-91-3) is a useful building block available (see catalogue entries T774090, T774323, and T774025 for its isomers). 3,4,5-Trichloroaniline has been used in the preparation of novel 3,4-dihydroisoquinoline compounds as potential antidepressant agents. |
Molecular Weight: | 196.46 |
Molecular Formula: | C6H4Cl3N |
Canonical SMILES: | C1=C(C=C(C(=C1Cl)Cl)Cl)N |
InChI: | InChI=1S/C6H4Cl3N/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2 |
InChI Key: | XOGYQVITULCUGU-UHFFFAOYSA-N |
Boiling Point: | 314.8 ℃ at 760 mmHg |
Melting Point: | 97-100 ℃ |
Purity: | 95 % |
Density: | 1.54 g/cm3 |
Appearance: | Beige crystalline powder |
MDL: | MFCD00007769 |
LogP: | 3.81020 |
GHS Hazard Statement: | H301 (97.73%): Toxic if swallowed [Danger Acute toxicity, oral] |
Precautionary Statement: | P260, P261, P264, P270, P271, P273, P280, P301+P310, P302+P352, P304+P340, P311, P312, P314, P321, P322, P330, P361, P363, P391, P403+P233, P405, and P501 |
Signal Word: | Danger |
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PMID | Publication Date | Title | Journal |
21664645 | 20110901 | Toxicity of 58 substituted anilines and phenols to algae Pseudokirchneriella subcapitata and bacteria Vibrio fischeri: comparison with published data and QSARs | Chemosphere |
21752381 | 20110819 | Analysis of primary aromatic amines in the mainstream waterpipe smoke using liquid chromatography-electrospray ionization tandem mass spectrometry | Journal of chromatography. A |
Complexity: | 108 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 194.940932 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 1 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 194.940932 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 26 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.3 |
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