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1,3-Diiminoisoindoline
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Name

1,3-Diiminoisoindoline

 EINECS 222-426-8
CAS No. 3468-11-9 Density 1.41 g/cm3
PSA 62.23000 LogP 0.96650
Solubility 31.6g/L at 20℃ Melting Point ~197 °C (dec.)(lit.)
Formula C8H7N3 Boiling Point 300.5 °C at 760 mmHg
Molecular Weight 145.164 Flash Point 135.5 °C
Transport Information N/A Appearance N/A
Safety 26-36-45-36/37/39-28 Risk Codes 36/37/38-23/24/25
Molecular Structure Molecular Structure of 3468-11-9 (1,3-Diiminoisoindoline) Hazard Symbols IrritantXi, ToxicT
Synonyms

1H-Isoindole,3-amino-1-imino- (6CI,7CI);Isoindoline, 1,3-diimino- (8CI);1,3-Diiminoisoindolenine;1-Amino-3-iminoisoindolenine;3-Amino-1-imino-1H-isoindole;3-Amino-1H-isoindol-1-imine;3-Iminoisoindolenin-1-amine;Fastogen Blue 5040;Fastogen Blue FP-3100;Fastogen Blue SH-100;Phthalimidimide;

Article Data 2

1,3-Diiminoisoindoline Synthetic route

91-15-6

phthalonitrile

3468-11-9

1-imino-1H-isoindol-3-amine

Conditions
ConditionsYield
With ammonia; sodium hydroxide In methanol at 20℃; for 3.75h; Reflux;80%
91-15-6

phthalonitrile

A

2-(amino(imino)methyl)benzoic acid

B

3468-11-9

1-imino-1H-isoindol-3-amine

Conditions
ConditionsYield
With ammonia; sodium methylate In methanol at 20℃; for 3.75h; Reflux;A 23%
B n/a
1403497-90-4

C17H26N4O4

3468-11-9

1-imino-1H-isoindol-3-amine

1403610-66-1

tert-butyl (S)-1-{(S)-1-[(Z)-2-(3-amino-1H-isoindol-1-ylidene)hydrazinyl]-1-oxopropan-2-ylamino}-1-oxo-3-phenylpropan-2-ylcarbamate

Conditions
ConditionsYield
In methanol for 4h; Reflux;98%
2481-20-1

N-Boc-L-Alanyl-L-phenylalanin-hydrazid

3468-11-9

1-imino-1H-isoindol-3-amine

1403610-65-0

tert-butyl (S)-1-{(S)-1-[(Z)-2-(3-amino-1H-isoindol-1-ylidene)hydrazinyl]-1-oxo-3-phenylpropan-2-ylamino}-1-oxopropan-2-ylcarbamate

Conditions
ConditionsYield
In methanol for 4h; Reflux;97%
3468-11-9

1-imino-1H-isoindol-3-amine

100-63-0

phenylhydrazine

3-amino-1H-isoindol-1-one phenylhydrazone

Conditions
ConditionsYield
In methanol for 2h; Reflux;97%
17846-15-0

adamantane-1-carbohydrazide

3468-11-9

1-imino-1H-isoindol-3-amine

N'-(3-amino-1H-isoindol-1-ylidene)adamantane-1-carbohydrazide

Conditions
ConditionsYield
In methanol for 5h; Heating;96%
68762-13-0, 66845-41-8

N-tert-butyloxycarbonylalanylalanyl hydrazide

3468-11-9

1-imino-1H-isoindol-3-amine

1403610-64-9

tert-butyl (S)-1-{(S)-1-[(Z)-2-(3-amino-1H-isoindol-1-ylidene)hydrazinyl]-1-oxopropan-2-ylamino}-1-oxopropan-2-ylcarbamate

Conditions
ConditionsYield
In methanol for 4h; Reflux;95%

C19H28N4O4

3468-11-9

1-imino-1H-isoindol-3-amine

tert-butyl (R)-1-{(S)-2-[(Z)-2-(3-amino-1H-isoindol-1-ylidene)hydrazinecarbonyl]pyrrolidin-1-yl}-1-oxo-3-phenylpropan-2-ylcarbamate

Conditions
ConditionsYield
In methanol at 20℃;95%
3468-11-9

1-imino-1H-isoindol-3-amine

1904-58-1

anthranilic acid hydrazide

2-amino-N'-(3-amino-1H-isoindol-1-ylidene)benzohydrazide

Conditions
ConditionsYield
In methanol for 5h; Heating;88%
3468-11-9

1-imino-1H-isoindol-3-amine

74-89-5

methylamine

88988-76-5, 89130-82-5, 93698-08-9, 93698-09-0

3-(methylamino)-1-(methylimino)-1H-isoindole

Conditions
ConditionsYield
In ethanol for 18h; Heating;84%

1,3-Diiminoisoindoline Chemical Properties

Molecule structure of 1H-Isoindol-3-amine, 1-imino- (CAS NO.3468-11-9):

IUPAC Name: 3-Iminoisoindol-1-amine 
Molecular Weight: 145.16128 g/mol
Molecular Formula: C8H7N3 
Density: 1.41 g/cm3 
Melting Point: ~197 °C (dec.)(lit.)
Boiling Point: 300.5 °C at 760 mmHg 
Flash Point: 135.5 °C
Index of Refraction: 1.737
Molar Refractivity: 41.19 cm3
Molar Volume: 102.4 cm3
Polarizability: 16.33×10-24 cm3
Surface Tension: 62.2 dyne/cm 
Enthalpy of Vaporization: 54.05 kJ/mol
Vapour Pressure: 0.00112 mmHg at 25 °C
XLogP3-AA: 0.5
H-Bond Donor: 2
H-Bond Acceptor: 3
Tautomer Count: 2
Exact Mass: 145.063997
MonoIsotopic Mass: 145.063997
Topological Polar Surface Area:62.2
Heavy Atom Count: 11
Canonical SMILES: C1=CC=C2C(=C1)C(=NC2=N)N
InChI: InChI=1S/C8H7N3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4H,(H3,9,10,11)
InChIKey: RZVCEPSDYHAHLX-UHFFFAOYSA-N
EINECS: 222-426-8

1,3-Diiminoisoindoline Uses

 1H-Isoindol-3-amine, 1-imino- (CAS NO.3468-11-9) is mainly used for dyeing and printing of cotton fabrics.

1,3-Diiminoisoindoline Toxicity Data With Reference

1.    

skn-rbt 500 mg/24H SEV

     28ZPAK    Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku Marhold, J.V.,Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha,Czechoslovakia.: 1972,143.
2.    

eye-rbt 250 µg/24H SEV

     28ZPAK    Sbornik Vysledku Toxixologickeho Vysetreni Latek A Pripravku Marhold, J.V.,Institut Pro Vychovu Vedoucicn Pracovniku Chemickeho Prumyclu Praha,Czechoslovakia.: 1972,143.

1,3-Diiminoisoindoline Consensus Reports

Reported in EPA TSCA Inventory.

1,3-Diiminoisoindoline Safety Profile

Hazard Codes: IrritantXi, ToxicT
Risk Statements: 36/37/38-23/24/25 
R36/37/38:Irritating to eyes, respiratory system and skin. 
R23/24/25:Toxic by inhalation, in contact with skin and if swallowed.
Safety Statements: 26-36-45-36/37/39-28 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36:Wear suitable protective clothing. 
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.) 
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection. 
S28:After contact with skin, wash immediately with plenty of soap-suds.
WGK Germany: 3
RTECS: NR3500000
F: 3-9-34
A severe eye and skin irritant. Questionable carcinogen with experimental carcinogenic and tumorigenic data. When heated to decomposition it emits toxic fumes of NOx.

1,3-Diiminoisoindoline Specification

 1H-Isoindol-3-amine, 1-imino- (CAS NO.3468-11-9) is also named as 1,3-Diiminoisoindolin ; 1,3-Diiminoisoindolin [Czech] ; 1,3-Diiminoisoindoline ; 1-Amino-3-iminoisoindolenine ; 1H-Isoindole, 3-amino-1-imino- ; Afastogen Blue 5040 ; Aminoiminoisoindolenine ; Diiminoisoindoline ; Fastogen Blue 5040 ; Fastogen Blue FP-3100 ; Fastogen Blue SH-100 ; Modr Ftalostanova 3G [Czech] ; Modr ftalostanova 3g ; Modr ftalostanova 3g [Czech] ; NSC 516222 ; Phthalimidimide ; Phthalocyanine Blue 01206 ; Phthalocyanine Blue 01216 ; Phthalogen .

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