Standard Compound Records

Database Entry: cq_19598

2D-Structure

3D-Structure

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Basic Information

Name:2-Amino-4-nitrotoluene
Synonyms:2-Amino-4-nitrotoluene;1-amino-2-methyl-5-nitrobenzene;2-methyl-5-nitroaniline;2-methyl-5-nitrobenzenamine;4-nitro-2-aminotoluene;5-Nitro-ortho-toluidine;amarthol fast scarlet g base;amarthol fast scarlet g salt;azoene fast scarlet gc base;azoene fast scarlet gc salt;azofix scarlet g salt;azogene fast scarlet g;C.I. 37105;C.I. azoic diazo component 12;C.I. Azoic Diazo Component No. 12;dainichi fast scarlet g base;daito scarlet base g;devol scarlet b;devol scarlet g salt;diabase scarlet g;diazo fast scarlet g;Fast Red G Base;fast red sg base;fast scarlet base g;fast scarlet base j;fast scarlet g;fast scarlet g base;fast scarlet gc base;fast scarlet j salt;fast scarlet mN4t base;fast scarlet t base;hiltonil fast scarlet g base;hiltonil fast scarlet g salt;hiltonil fast scarlet gc base;kayaku scarlet g base;lake scarlet g base;lithosol orange r base;mitsui scarlet g base;naphthanil scarlet g base;naphtoelan fast scarlet g base;naphtoelan fast scarlet g salt;PNOT;scarlet base ciba ii;scarlet base irga ii;scarlet base nsp;scarlet g base;sugai fast scarlet g base;symulon scarlet g base;2-methyl-5-nitro-aniline
Molecular Weight:152.15062
Formula:C7H8N2O2
CAS:99-55-8
Isomeric SMILES:[H]N([H])C1=C(C([H])=C([H])C(=C1[H])[N+]([O-])=O)C([H])([H])[H]
Canonical SMILES:
InChI:InChI=1/C7H8N2O2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,8H2,1H3
Experimental Water Solubility:
Predicted Water Solubility:1880 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):1.87 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.66 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:14709005
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0464|
BMRB ID:

NMR related

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O11181010N_AN_AN_AN_A
2O107181110N_AN_AN_AN_A
3N11815,2,388N_AN_AN_AN_A
4N18151,10,1699N_AN_AN_AN_A
5C4171415,14,1955135.0N_AN_AN_A
6C4151211,17,1377147.5N_AN_AN_A
7C4161318,13,1266145.5N_AN_AN_A
8C3131015,16,544109.0N_AN_AN_A
9C3141117,12,622130.5N_AN_AN_A
10C312916,14,433114.0N_AN_AN_A
11C1191617,7,8,91119.2N_AN_AN_A
12H5413N_AN_A7.27N_AN_AN_A
13H6514N_AN_A7.07N_AN_AN_A
14H4312N_AN_A7.53N_AN_AN_A
15H7619N_AN_A2.35N_AN_AN_A
16H8619N_AN_A2.35N_AN_AN_A
17H9619N_AN_A2.35N_AN_AN_A
18H2211N_AN_A5.85N_AN_AN_A
19H3211N_AN_A5.85N_AN_AN_A

Mass Spectra related

C12N14 Mass data:152.058577511
C13N14 Mass data:159.082061376
C12N15 Mass data:154.052647298
C13N15 Mass data:161.076131162

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:um-bbd
Similar Structure:
Comments: