2,7-Dichloronorlichexanthone
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| Category | Others |
| Catalog number | BBF-05060 |
| CAS | 22346-57-2 |
| Molecular Weight | 327.12 |
| Molecular Formula | C14H8Cl2O5 |
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Description
2,7-Dichloronorlichexanthone is a xanthone compound.
Specification
| Synonyms | Xanthen-9-one, 2,7-dichloro-1,3,6-trihydroxy-8-methyl- (8CI); 2,7-Dichloro-1,3,6-trihydroxy-8-methyl-9H-xanthen-9-one |
| IUPAC Name | 2,7-dichloro-1,3,6-trihydroxy-8-methylxanthen-9-one |
| Canonical SMILES | CC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)Cl)O)O)Cl |
| InChI | InChI=1S/C14H8Cl2O5/c1-4-9-7(2-5(17)11(4)15)21-8-3-6(18)12(16)14(20)10(8)13(9)19/h2-3,17-18,20H,1H3 |
| InChI Key | PNDZPHQVTKKLAZ-UHFFFAOYSA-N |
Properties
| Boiling Point | 553.7±50.0°C (Predicted) |
| Melting Point | 273-274°C (dec.) |
| Density | 1.730±0.06 g/cm3 (Predicted) |
Reference Reading
1. 2,5-Bis(1,3-dithiol-2-yl-idene)-1,3-dithiol-ane-4-thione
Kazumasa Ueda, Kenta Suzuki, Kei Kunimoto, Kenji Yoza Acta Crystallogr Sect E Struct Rep Online. 2012 Jan;68(Pt 1):o52. doi: 10.1107/S1600536811051518. Epub 2011 Dec 10.
The asymmetric unit of the title compound, C(9)H(4)S(7), contains two independent mol-ecules, in one of which the central five-membered ring is disordered over two orientations in a 0.924 (3):0.076 (3) ratio. The mol-ecular skeleton is almost planar: the average distance of the atoms from their mean plane is 0.128 (7) Å in the ordered mol-ecule, and 0.088 (5) and 0.123 (2) Å in the major and minor disorder components, respectively. The ordered and disordered mol-ecules form separate columns by stacking along the b axis. Adjacent columns inter-act via short S⋯S [3.33 (2), 3.434 (3), 3.444 (2), 3.503 (2), 3.519 (3) and 3.53 (4) Å] and S⋯H [2.814 (2), 2.87 (7), 2.92 (2), 2.9269 (18), 2.93 (2), 2.94 (2), 2.939 (2), 2.967 (2) and 2.974 (1) Å] contacts.
2. 2-{[2,2-Bis(diethyl-amino)-ethan-2-ylium-thio-yl]sulfan-yl}-1,1-bis-(diethyl-amino)-ethyl-ium bis-(perchlorate)
Keiji Ohno, Tomoaki Sugaya, Takashi Fujihara, Akira Nagasawa Acta Crystallogr Sect E Struct Rep Online. 2012 Sep 1;68(Pt 9):o2753-4. doi: 10.1107/S1600536812035453. Epub 2012 Aug 23.
The title salt, C(20)H(42)N(4)S(2) (2+)·2ClO(4) (-), was obtained from the reaction of bis-(diethyl-amino)-carbeniumdithio-carboxyl-ate, (Et(2)N)(2)C(2)S(2), with Fe(ClO(4))(2)·6H(2)O in CH(2)Cl(2). The title compound, in which one of the S atoms of (Et(2)N)(2)C(2)S(2) is bound to a 1,1-bis-(diethyl-amino)-ethane moiety, has two carbenium C atoms, and the charge compensation is provided by two perchlorate anions. The N(2)C-CS(2) bond length is 1.512 (4) Å, corresponding to a C-C single bond, and the dihedral angle between N(2)C- and -CS(2) planes [72.0 (2)°] is smaller than that of (Et(2)N)(2)C(2)S(2) [82.0 (1)°]. The crystal structure features C-H⋯S hydrogen bonds.
3. 2-(3,4-Dichloro-phen-yl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide
Aneeka Mahan, Ray J Butcher, Prakash S Nayak, B Narayana, H S Yathirajan Acta Crystallogr Sect E Struct Rep Online. 2013 Mar 1;69(Pt 3):o402-3. doi: 10.1107/S1600536813002341. Epub 2013 Feb 20.
In the title compound, C19H17Cl2N3O2, there are three mol-ecules (A, B and C) in the asymmetric unit and each differs in the conformation adopted. As a result of steric repulsion, the amide group is rotated with respect to both the dichloro-phenyl and 2,3-dihydro-1H-pyrazol-4-yl rings, making dihedral angles of 44.5 (2) and 56.2 (2)°, respectively in A, 51.1 (2) and 54.1 (2)° in B, and 53.8 (2) and 54.6 (2)° in C. The dihedral angles between the dichloro-phenyl and 2,3-dihydro-1H-pyrazol-4-yl rings are 54.8 (2), 76.2 (2) and 77.5 (2)° in mol-ecules A, B and C, respectively, while the 2,3-dihydro-1H-pyrazol-4-yl and phenyl rings make dihedral angles of 45.3 (2), 51.2 (2) and 42.8 (2)°, respectively. In the crystal, two of the mol-ecules are linked through N-H⋯O hydrogen bonding to an adjoining mol-ecule, forming dimers of the R2(2)(10) type, while the third mol-ecule forms such dimers with itself. C-H⋯O inter-actions link the dimers.
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Bio Calculators
* Our calculator is based on the following equation:
Concentration (start) x Volume (start) = Concentration (final) x Volume (final)
It is commonly abbreviated as: C1V1 = C2V2
* Total Molecular Weight:
g/mol
Tip: Chemical formula is case sensitive. C22H30N4O √ c22h30n40 ╳
