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603-11-2

Basic Information
CAS No.: 603-11-2
Name: 3-Nitrophthalic acid
Article Data: 74
Cas Database
Molecular Structure:
Molecular Structure of 603-11-2 (3-Nitrophthalic acid)
Formula: C8H5NO6
Molecular Weight: 211.131
Synonyms: Phthalic acid, 3-nitro- (6CI,7CI,8CI);3-Nitro-1,2-benzenedicarboxylic acid;
EINECS: 210-030-8
Density: 1.671 g/cm3
Melting Point: 210 °C (dec.)(lit.)
Boiling Point: 441.3 °C at 760 mmHg
Flash Point: 199.4 °C
Solubility: 20 g/L (25 °C) in water
Appearance: pale yellow crystals
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38-41
Safety: 26-36/39-37/39-36
Transport Information: N/A
PSA: 120.42000
LogP: 1.51440
Synthetic route
13365-26-9

dimethyl 3-nitrophthalate

603-11-2

3-nitrophthalic acid

Conditions
ConditionsYield
With sodium hydroxide In methanol for 2h; Reflux;93%
85-44-9

phthalic anhydride

A

610-27-5

4-nitrophthalic acid

B

603-11-2

3-nitrophthalic acid

Conditions
ConditionsYield
With sulfuric acid; nitric acid at 80 - 110℃;A 80%
B n/a
With sulfuric acid; nitric acid
With sulfuric acid; nitric acid at 25℃;

ammonium salt of 3-nitrophthalic acid

603-11-2

3-nitrophthalic acid

Conditions
ConditionsYield
With hydrogenchloride In water pH=2;56%
85-44-9

phthalic anhydride

603-11-2

3-nitrophthalic acid

Conditions
ConditionsYield
With boron trifluoride; nitric acid; acetic acid
durch Nitrierung;
durch Nitrieren;
42760-46-3

7-nitro-3H-isobenzofuran-1-one

603-11-2

3-nitrophthalic acid

Conditions
ConditionsYield
With nitric acid im geschlossenen Rohr;
91-20-3

naphthalene

603-11-2

3-nitrophthalic acid

Conditions
ConditionsYield
With nitric acid
65399-18-0

4-nitrophthalide

603-11-2

3-nitrophthalic acid

Conditions
ConditionsYield
With nitric acid im geschlossenen Rohr;
86-57-7

1-Nitronaphthalene

A

65399-18-0

4-nitrophthalide

B

603-11-2

3-nitrophthalic acid

Conditions
ConditionsYield
With chromium(VI) oxide; acetic acid
86-57-7

1-Nitronaphthalene

603-11-2

3-nitrophthalic acid

Conditions
ConditionsYield
With potassium permanganate
With chromium(VI) oxide; acetic acid
83-41-0

2,3-dimethylnitrobenzene

603-11-2

3-nitrophthalic acid

Conditions
ConditionsYield
With nitric acid at 170 - 180℃; im geschlossenen Rohr;
Stage #1: 2,3-dimethylnitrobenzene With oxygen; nitric acid at 145 - 150℃; under 26252.6 - 30003 Torr; for 8h;
Stage #2: With oxygen; nitric acid at 130 - 140℃; under 26252.6 - 30003 Torr; for 30h; Pressure; Temperature;
25.2 g
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  • 3-Nitrophthalic acid CAS NO.603-11-2  CAS NO.603-11-2

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    3-Nitrophthalic acid CAS NO.603-11-2 CAS NO.603-11-2

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Chemistry

Molecule structure of 3-Nitrophthalic acid (CAS NO.603-11-2):

IUPAC Name: 3-Nitrophthalic acid 
Molecular Weight: 211.1284 g/mol
Molecular Formula: C8H5NO6 
Density: 1.671 g/cm3 
Melting Point: 210 °C (dec.)(lit.)
Boiling Point: 441.3 °C at 760 mmHg 
Flash Point: 199.4 °C
Index of Refraction: 1.66
Molar Refractivity: 46.65 cm3
Molar Volume: 126.3 cm3
Surface Tension: 88 dyne/cm
Enthalpy of Vaporization: 73.63 kJ/mol
Vapour Pressure: 1.45E-08 mmHg at 25 °C 
Water Solubility: 20 g/L (25 °C)
XLogP3: 0.7
H-Bond Donor: 2
H-Bond Acceptor: 6
Rotatable Bond Count: 2
Exact Mass: 211.011687
MonoIsotopic Mass: 211.011687
Topological Polar Surface Area: 118
Heavy Atom Count: 15
Canonical SMILES: C1=CC(=C(C(=C1)[N+](=O)[O-])C(=O)O)C(=O)O
InChI: InChI=1S/C8H5NO6/c10-7(11)4-2-1-3-5(9(14)15)6(4)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey: KFIRODWJCYBBHY-UHFFFAOYSA-N
EINECS: 210-030-8
Product Categories: Phthalic Acids, Esters and Derivatives; Organics; Organic acids; Dyes intermediates; C8; Carbonyl Compounds; Carboxylic Acids

Uses

 3-Nitrophthalic acid is mainly used as sensitive materials and pharmaceutical intermediates. It is available for the preparation of medicines, dyes, crop protection agents in organic synthesis.

Safety Profile

Hazard Codes: IrritantXi
Risk Statements: 36/37/38-41 
R36/37/38:Irritating to eyes, respiratory system and skin. 
R41:Risk of serious damage to the eyes.
Safety Statements: 26-36/39-37/39-36 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. 
S36:Wear suitable protective clothing. 
S39:Wear eye / face protection.
S37/39:Wear suitable gloves and eye/face protection.
WGK Germany: 3
Hazard Note: Irritant
HS Code: 29173980
A preparative hazard. When heated to decomposition it emits toxic fumes of NOx.

Specification

 3-Nitrophthalic acid (CAS NO.603-11-2) is also named as AI3-02074 ; NSC 3120 ; 1,2-Benzenedicarboxylic acid, 3-nitro- ; Phthalic acid, 3-nitro- (8CI) . 3-Nitrophthalic acid (CAS NO.603-11-2) is pale yellow crystals. It is soluble in water, methanol, ethanol, slightly soluble in ether, insoluble in chloroform, carbon tetrachloride, carbon disulfide, benzene. 3-Nitrophthalic acid is stable and incompatible with strong oxidizing agents.