CAS 118-96-7|TNT|Trinitrotoluene|α-TNT|2,4,6-TNT|2-methyl-1,3,5-trinitrobenzene|2,4,6-trinitrotoluene|?±-tnt|2,4,6-Trinitrotoluol|2,4,6-Trinitromethylbenzene|Tolite|Tritolo|Trinitrotoluol|Trinol|T...

General Information

Structure

Molecular Formula

C₇H₅N₃O₆

Molecular Mass

227.1311

Exact Mass

227.0178349

Charge

0

InChI

InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3

InChIKey

SPSSULHKWOKEEL-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1cc([N+](=O)[O-])c(c(c1)[N+](=O)[O-])C

Isomeric Smiles

c1(C)c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]

Calculated Properties

JChem

LogD (pH = 7.4)

2.31

LogD (pH = 5.5)

2.31

Log P

2.31

Rotatable Bonds

3

H Donor

0

H Acceptors

6

Lipinski's Rule of Five

true

Polar Surface Area

129.42

Polarizability

18.05

Molar Refractivity

50.06

LOG S

-3.89

Data Source

Academic Data

Names and Identifiers

Synonyms

TNTTrinitrotolueneα-TNT2,4,6-TNT2,4,6-trinitrotoluene2,4,6-Trinitrotoluol2,4,6-TrinitromethylbenzeneToliteTritoloTrinitrotoluolTrinolTritololTritonTrotylTrotolTriliteTritoneTrinitrotoluen2,4,6-trinitrotolueneTritolTrotyls-Trinitrotoluols-trinitrotoluenesym-Trinitrotoluol2,4,6-Trinitrotoluenetrinitrotoluene2,4,6-TNT1-methyl-2,4,6-trinitrobenzeneTrinitrotoluolalpha-TNT2,4,6-TrinitrotoluolTNT2,4,6-trinitrotoluene

IUPAC name

2-methyl-1,3,5-trinitrobenzene

IUPAC Traditional name

?±-tnt α-tnt trinitrotoluene

Registration numbers

PubChem CID

837611763

PubChem SID

4650706916096491026697087

CAS Number

118-96-7

Chemspider ID