Product Name

  • Name

    1,4,5,8-Naphthalenetetracarboxylic acid 1,8-monoanhydride

  • EINECS
  • CAS No. 52671-72-4
  • Article Data4
  • CAS DataBase
  • Density 1.769 g/cm3
  • Solubility
  • Melting Point >300 ºC
  • Formula C14H6O7
  • Boiling Point 692.8 °C at 760 mmHg
  • Molecular Weight 286.197
  • Flash Point 272.2 °C
  • Transport Information UN 3077
  • Appearance
  • Safety 26-36/37-61
  • Risk Codes 36-50
  • Molecular Structure Molecular Structure of 52671-72-4 (1,4,5,8-Naphthalenetetracarboxylic acid 1,8-monoanhydride)
  • Hazard Symbols IrritantXi DangerousN
  • Synonyms 1H,3H-naphtho[1,8-cd]pyran-6,7-dicarboxylic acid, 1,3-dioxo-;1,3-Dioxo-1H,3H-naphtho[1,8-cd]pyran-6,7-dicarboxylic acid;
  • PSA 117.97000
  • LogP 1.54680

Synthetic route

naphthalene-1,4,5,8-tetracarboxylic acid
128-97-2

naphthalene-1,4,5,8-tetracarboxylic acid

monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid
52671-72-4

monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid

Conditions
ConditionsYield
at 30℃;80%
C14H4O8(4-)*4K(1+)

C14H4O8(4-)*4K(1+)

monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid
52671-72-4

monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid

Conditions
ConditionsYield
With phosphoric acid pH=6.2 - 6.4;
1,4,5,8-naphthalenetetracarboxylic dianhydride
81-30-1

1,4,5,8-naphthalenetetracarboxylic dianhydride

monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid
52671-72-4

monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid

Conditions
ConditionsYield
With potassium hydroxide pH=6.4;
In water Equilibrium constant; Acid hydrolysis;
tetrasodium salt of 1,4,5,8-naphthalene tetracarbocyclic acid
17273-41-5, 93094-23-6, 96315-29-6

tetrasodium salt of 1,4,5,8-naphthalene tetracarbocyclic acid

monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid
52671-72-4

monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1: aq. NaOH
2: 80 percent / 30 °C
View Scheme
monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid
52671-72-4

monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid

trimethyltin(IV)chloride
1066-45-1

trimethyltin(IV)chloride

O(2-)*C14H4O7(2-)*2Sn(4+)*4CH3(1-)

O(2-)*C14H4O7(2-)*2Sn(4+)*4CH3(1-)

Conditions
ConditionsYield
Stage #1: monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid; trimethyltin(IV)chloride With potassium hydroxide In water pH=Ca. 5 - 6; Autoclave;
Stage #2: In water at 130℃; for 72h; Autoclave;		40%
monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid
52671-72-4

monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid

Trimethylenediamine
109-76-2

Trimethylenediamine

C31H18N2O12

C31H18N2O12

Conditions
ConditionsYield
Stage #1: monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid; Trimethylenediamine With phosphoric acid In water for 24h; pH=6.2 - 6.4; Heating;
Stage #2: With acetic acid pH=5.0;
monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid
52671-72-4

monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid

methylamine hydrochloride
593-51-1

methylamine hydrochloride

2-methyl-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-6,7-dicarboxylic acid

2-methyl-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-6,7-dicarboxylic acid

Conditions
ConditionsYield
With phosphoric acid at 110℃; pH=6.4;
monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid
52671-72-4

monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid

benzyl N-(2-aminoethyl)carbamate hydrochloride
18807-71-1

benzyl N-(2-aminoethyl)carbamate hydrochloride

2-(2-benzyloxycarbonylamino-ethyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-6,7-dicarboxylic acid
849543-70-0

2-(2-benzyloxycarbonylamino-ethyl)-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-6,7-dicarboxylic acid

Conditions
ConditionsYield
With phosphoric acid at 110℃; pH=6.4;
monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid
52671-72-4

monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid

isobutylamine
78-81-9

isobutylamine

2-isobutyl-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-6,7-dicarboxylic acid

2-isobutyl-1,3-dioxo-2,3-dihydro-1H-benzo[de]isoquinoline-6,7-dicarboxylic acid

Conditions
ConditionsYield
With phosphoric acid at 110℃; pH=6.4;
monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid
52671-72-4

monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid

1,4,5,8-naphthalenetetracarboxylic dianhydride
81-30-1

1,4,5,8-naphthalenetetracarboxylic dianhydride

Conditions
ConditionsYield
In water Equilibrium constant; Acid hydrolysis;
monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid
52671-72-4

monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid

1,3-bis(1,8-naphthalene-tetracarboxylic-monoimide-4,5-monohydro)-propane
351999-12-7

1,3-bis(1,8-naphthalene-tetracarboxylic-monoimide-4,5-monohydro)-propane

Conditions
ConditionsYield
Multi-step reaction with 2 steps
1.1: phosphoric acid / H2O / 24 h / pH 6.2 - 6.4 / Heating
1.2: acetic acid / pH 5.0
2.1: 9.5 g / acetic anhydride / Heating
View Scheme
monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid
52671-72-4

monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid

C35H22N4O8

C35H22N4O8

Conditions
ConditionsYield
Multi-step reaction with 3 steps
1.1: phosphoric acid / H2O / 24 h / pH 6.2 - 6.4 / Heating
1.2: acetic acid / pH 5.0
2.1: 9.5 g / acetic anhydride / Heating
3.1: 2.7 percent / 1,4-diaza[2.2.2]bicyclooctane / 1-methyl-pyrrolidin-2-one; dimethylformamide / 54 h / 100 °C
View Scheme
monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid
52671-72-4

monoanhydride of 1,4,5,8-naphthalenetetracarboxylic acid

naphthalene-1,4,5,8-tetracarboxylic acid
128-97-2

naphthalene-1,4,5,8-tetracarboxylic acid

1,4,5,8-naphthalenetetracarboxylic dianhydride
81-30-1

1,4,5,8-naphthalenetetracarboxylic dianhydride

Conditions
ConditionsYield
In N,N-dimethyl acetamide; toluene at 111℃; for 2h; Solvent; Temperature; Inert atmosphere;73 g

1,4,5,8-Naphthalenetetracarboxylic acid 1,8-monoanhydride Specification

The 1,4,5,8-Naphthalenetetracarboxylic acid 1,8-monoanhydride, with the CAS registry number 52671-72-4, has the systematic name of 1,3-dioxo-1H,3H-benzo[de]isochromene-6,7-dicarboxylic acid. The molecular formula of the chemical is C14H6O7. 

The characteristics of this chemical are as followings: (1)ACD/LogP: 0.29; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 7; (8)#H bond donors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 95.97 Å2; (11)Index of Refraction: 1.772; (12)Molar Refractivity: 67.38 cm3; (13)Molar Volume: 161.7 cm3; (14)Polarizability: 26.71×10-24cm3; (15)Surface Tension: 98 dyne/cm; (16)Density: 1.769 g/cm3; (17)Flash Point: 272.2 °C; (18)Enthalpy of Vaporization: 106.61 kJ/mol; (19)Boiling Point: 692.8 °C at 760 mmHg; (20)Vapour Pressure: 3.75E-20 mmHg at 25°C.

You should be cautious while dealing with this chemical. It is very toxic to aquatic organisms, and it also irritates to eyes. Therefore, you had better take the following instructions: Avoid release to the environment. Refer to special instructions safety data sheet; Wear suitable protective clothing and gloves; In case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C3OC(=O)c2ccc(c1c(ccc3c12)C(=O)O)C(=O)O
(2)InChI: InChI=1/C14H6O7/c15-11(16)5-1-3-7-10-8(14(20)21-13(7)19)4-2-6(9(5)10)12(17)18/h1-4H,(H,15,16)(H,17,18)
(3)InChIKey: YQXRNSHBINARCY-UHFFFAOYAS

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