Trinitroanizol

Identifikacija

CAS registarski broj

606-35-9^Y

ChemSpider^[1]

15546303^Y

Jmol-3D slike

Slika 1

SMILES

COc1cc(c(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C7H5N3O7/c1-17-4-2-5(8(11)12)7(10(15)16)6(3-4)9(13)14/h2-3H,1H3^Y
Kod: ASSSGXFIMKSEIH-UHFFFAOYSA-N^Y

InChI=1S/C7H5N3O7/c1-17-4-2-5(8(11)12)7(10(15)16)6(3-4)9(13)14/h2-3H,1H3

Svojstva

Molekulska formula

C₇H₅N₃O₇

Molarna masa

243.13 g mol⁻¹

Ukoliko nije drugačije napomenuto, podaci se odnose na standardno stanje (25 °C, 100 kPa) materijala

Infobox references

Trinitroanizol je organsko jedinjenje, koje sadrži 7 atoma ugljenika i ima molekulsku masu od 243,131 Da.

Osobine

Osobina	Vrednost
Broj akceptora vodonika	7
Broj donora vodonika	0
Broj rotacionih veza	4
Particioni koeficijent^[2] (ALogP)	1,5
Rastvorljivost^[3] (logS, log(mol/L))	-4,3
Polarna površina^[4] (PSA, Å²)	146,7

↑ Hettne KM, Williams AJ, van Mulligen EM, Kleinjans J, Tkachenko V, Kors JA. (2010). „Automatic vs. manual curation of a multi-source chemical dictionary: the impact on text mining”. J Cheminform 2 (1): 3. DOI:10.1186/1758-2946-2-3. PMID 20331846. edit
↑ Ghose, A.K., Viswanadhan V.N., and Wendoloski, J.J. (1998). „Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragment Methods: An Analysis of AlogP and CLogP Methods”. J. Phys. Chem. A 102: 3762-3772. DOI:10.1021/jp980230o.
↑ Tetko IV, Tanchuk VY, Kasheva TN, Villa AE. (2001). „Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices”. Chem Inf. Comput. Sci. 41: 1488-1493. DOI:10.1021/ci000392t. PMID 11749573.
↑ Ertl P., Rohde B., Selzer P. (2000). „Fast calculation of molecular polar surface area as a sum of fragment based contributions and its application to the prediction of drug transport properties”. J. Med. Chem. 43: 3714-3717. DOI:10.1021/jm000942e. PMID 11020286.

Clayden Jonathan, Nick Greeves, Stuart Warren, Peter Wothers (2001). Organic chemistry. Oxford, Oxfordshire: Oxford University Press. ISBN 0-19-850346-6.
Smith, Michael B.; March, Jerry (2007). Advanced Organic Chemistry: Reactions, Mechanisms, and Structure (6th izd.). New York: Wiley-Interscience. ISBN 0-471-72091-7.
Katritzky A.R., Pozharskii A.F. (2000). Handbook of Heterocyclic Chemistry. Academic Press. ISBN 0080429882.