Molecular formula
C12H15ClN2O4

SMILES
CC1=C(C(=C(C(=C1Cl)C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]

Fragrance
Musk	78.42%
Sweet	73.01%
Fatty	67.76%
Powdery	56.29%
Dry	52.17%
Floral	43.37%
Soapy	39.64%
Creamy	31.95%
Amber	31.51%
Woody	27.56%

 

Flavor
Bitter	67.63%
Odorless	38.81%
Bland	26.45%
Mild	22.32%
Cedarleaf	19.86%
Nitrile	19.76%
Broom	19.76%
Sweet-like	19.73%
Heather	19.58%
Genet	19.27%

 

Odor impact est.
Low

XLogP3-AA
4.6

pKa est.
6.55 (neutral)

Molecular weight
286.71 g/mol

Flash point

• 174.56 ˚C est.

• SCHEMBL10941016

1-Tert-butyl-4-chloro-3,5-dimethyl-2,6-dinitrobenzene is primarily used as an aromatic nitro intermediate in industrial synthesis. It may serve as a building block for the production of specialty dyes and pigments used in coatings and textiles; it can function as an intermediate in pharmaceutical and agrochemical syntheses; it is also encountered in polymer and coating chemistries as a precursor to functional aromatic motifs; in research and development contexts it is used for route exploration and process development; and its use is generally governed by local regulations and formulation constraints.

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	15.97
methanol	11.95
isopropanol	15.79
water	0.11
ethyl acetate	272.03
n-propanol	16.82
acetone	258.48
n-butanol	18.57
acetonitrile	137.17
DMF	395.45
toluene	197.77
isobutanol	16.28
1,4-dioxane	313.58
methyl acetate	279.92
THF	670.47
2-butanone	252.03
n-pentanol	19.67
sec-butanol	21.48
n-hexane	8.88
ethylene glycol	7.53
NMP	601.02
cyclohexane	20.99
DMSO	192.92
n-butyl acetate	168.75
n-octanol	28.92
chloroform	312.05
n-propyl acetate	138.52
acetic acid	42.85
dichloromethane	337.11
cyclohexanone	390.22
propylene glycol	8.82
isopropyl acetate	174.76
DMAc	455.15
2-ethoxyethanol	45.94
isopentanol	22.29
n-heptane	10.93
ethyl formate	118.55
1,2-dichloroethane	271.03
n-hexanol	41.86
2-methoxyethanol	69.67
isobutyl acetate	86.35
tetrachloromethane	54.64
n-pentyl acetate	122.03
transcutol	76.85
n-heptanol	27.6
ethylbenzene	86.42
MIBK	136.77
2-propoxyethanol	108.53
tert-butanol	32.52
MTBE	87.3
2-butoxyethanol	58.39
propionic acid	50.28
o-xylene	117.59
formic acid	14.27
diethyl ether	87.2
m-xylene	138.99
p-xylene	120.09
chlorobenzene	274.2
dimethyl carbonate	179.61
n-octane	8.22
formamide	37.93
cyclopentanone	660.89
2-pentanone	205.22
anisole	182.19
cyclopentyl methyl ether	247.3
gamma-butyrolactone	702.39
1-methoxy-2-propanol	68.56
pyridine	358.54
3-pentanone	219.15
furfural	533.87
n-dodecane	7.17
diethylene glycol	68.86
diisopropyl ether	48.65
tert-amyl alcohol	37.36
acetylacetone	418.68
n-hexadecane	8.96
acetophenone	223.74
methyl propionate	258.83
isopentyl acetate	140.53
trichloroethylene	656.27
n-nonanol	31.38
cyclohexanol	47.37
benzyl alcohol	87.27
2-ethylhexanol	42.26
isooctanol	25.47
dipropyl ether	62.78
1,2-dichlorobenzene	271.48
ethyl lactate	60.51
propylene carbonate	352.5
n-methylformamide	107.69
2-pentanol	20.24
n-pentane	6.89
1-propoxy-2-propanol	77.02
1-methoxy-2-propyl acetate	194.35
2-(2-methoxypropoxy) propanol	79.44
mesitylene	87.56
ε-caprolactone	361.41
p-cymene	59.85
epichlorohydrin	642.49
1,1,1-trichloroethane	333.26
2-aminoethanol	10.99
morpholine-4-carbaldehyde	449.2
sulfolane	608.75
2,2,4-trimethylpentane	8.22
2-methyltetrahydrofuran	364.82
n-hexyl acetate	141.25
isooctane	7.1
2-(2-butoxyethoxy)ethanol	73.87
sec-butyl acetate	111.04
tert-butyl acetate	196.15
decalin	18.79
glycerin	17.22
diglyme	156.85
acrylic acid	57.3
isopropyl myristate	63.1
n-butyric acid	67.04
acetyl acetate	244.16
di(2-ethylhexyl) phthalate	66.38
ethyl propionate	173.75
nitromethane	286.79
1,2-diethoxyethane	84.45
benzonitrile	201.03
trioctyl phosphate	47.95
1-bromopropane	108.01
gamma-valerolactone	615.51
n-decanol	25.69
triethyl phosphate	80.61
4-methyl-2-pentanol	21.35
propionitrile	87.76
vinylene carbonate	308.52
1,1,2-trichlorotrifluoroethane	216.15
DMS	229.24
cumene	54.64
2-octanol	25.95
2-hexanone	137.38
octyl acetate	80.85
limonene	76.84
1,2-dimethoxyethane	164.8
ethyl orthosilicate	65.28
tributyl phosphate	54.76
diacetone alcohol	139.0
N,N-dimethylaniline	116.13
acrylonitrile	155.34
aniline	119.14
1,3-propanediol	19.91
bromobenzene	343.65
dibromomethane	194.67
1,1,2,2-tetrachloroethane	388.4
2-methyl-cyclohexyl acetate	124.23
tetrabutyl urea	81.79
diisobutyl methanol	28.92
2-phenylethanol	130.64
styrene	102.03
dioctyl adipate	89.75
dimethyl sulfate	331.07
ethyl butyrate	132.19
methyl lactate	86.3
butyl lactate	63.76
diethyl carbonate	97.8
propanediol butyl ether	42.14
triethyl orthoformate	80.04
p-tert-butyltoluene	64.82
methyl 4-tert-butylbenzoate	157.16
morpholine	236.1
tert-butylamine	20.49
n-dodecanol	20.97
dimethoxymethane	226.31
ethylene carbonate	231.13
cyrene	153.24
2-ethoxyethyl acetate	181.86
2-ethylhexyl acetate	130.04
1,2,4-trichlorobenzene	307.77
4-methylpyridine	381.17
dibutyl ether	49.07
2,6-dimethyl-4-heptanol	28.92
DEF	244.39
dimethyl isosorbide	246.9
tetrachloroethylene	212.06
eugenol	125.52
triacetin	146.53
span 80	63.57
1,4-butanediol	11.59
1,1-dichloroethane	221.34
2-methyl-1-pentanol	25.78
methyl formate	146.53
2-methyl-1-butanol	21.67
n-decane	10.96
butyronitrile	79.29
3,7-dimethyl-1-octanol	35.0
1-chlorooctane	42.91
1-chlorotetradecane	22.61
n-nonane	9.79
undecane	8.8
tert-butylcyclohexane	15.25
cyclooctane	11.45
cyclopentanol	68.34
tetrahydropyran	216.99
tert-amyl methyl ether	91.3
2,5,8-trioxanonane	121.29
1-hexene	28.37
2-isopropoxyethanol	44.47
2,2,2-trifluoroethanol	44.59
methyl butyrate	186.42

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