CAS No.52671-72-4,1,4,5,8-Naphthalenetetracarboxylic acid 1,8-monoanhydride Suppliers

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Basic Information

Molecular Structure:
CAS No.:	52671-72-4
Name:	1,4,5,8-Naphthalenetetracarboxylic acid 1,8-monoanhydride
Article Data:	4

Formula:	C₁₄H₆O₇
Molecular Weight:	286.197
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;
Density:	1.769 g/cm³
Melting Point:	>300 ºC
Boiling Point:	692.8 °C at 760 mmHg
Flash Point:	272.2 °C
Hazard Symbols:	Xi N
Risk Codes:	36-50
Safety:	26-36/37-61
Transport Information:	UN 3077
PSA:	117.97000
LogP:	1.54680

Synthetic route

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

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

Conditions

Conditions	Yield
at 30℃;	80%

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

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

Conditions

Conditions	Yield
With phosphoric acid pH=6.2 - 6.4;

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

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

Conditions

Conditions	Yield
With potassium hydroxide pH=6.4;
In water Equilibrium constant; Acid hydrolysis;

: 17273-41-5, 93094-23-6, 96315-29-6
tetrasodium salt of 1,4,5,8-naphthalene tetracarbocyclic acid

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

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: aq. NaOH 2: 80 percent / 30 °C View Scheme

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

: 1066-45-1
trimethyltin(IV)chloride

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

Conditions

Conditions	Yield
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%

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

: 109-76-2
Trimethylenediamine

: C31H18N2O12

Conditions

Conditions	Yield
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;

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

: 593-51-1
methylamine hydrochloride

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

Conditions

Conditions	Yield
With phosphoric acid at 110℃; pH=6.4;

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

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

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

Conditions

Conditions	Yield
With phosphoric acid at 110℃; pH=6.4;

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

: 78-81-9
isobutylamine

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

Conditions

Conditions	Yield
With phosphoric acid at 110℃; pH=6.4;

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

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

Conditions

Conditions	Yield
In water Equilibrium constant; Acid hydrolysis;

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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