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2-Nitrobenzaldehyde(CAS No. 552-89-6)

2-Nitrobenzaldehyde C7H5NO3 (cas 552-89-6) Molecular Structure

552-89-6 Structure

Identification and Related Records

【Name】
2-Nitrobenzaldehyde
【CAS Registry number】
552-89-6
【Synonyms】
2-Nitobenzaldehyde
2-Nitrobenzaldehyd
o-nitrobenzaldehyde
ortho nitro benzaldehyde
ortho nitrobenzaldehyde
【EINECS(EC#)】
209-025-3
【Molecular Formula】
C7H5NO3 (Products with the same molecular formula)
【Molecular Weight】
151.1195
【Inchi】
InChI=1S/C7H5NO3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H
【InChIKey】
CMWKITSNTDAEDT-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC=C(C(=C1)C=O)[N+](=O)[O-]
【MOL File】
552-89-6.mol

Chemical and Physical Properties

【Appearance】
pale yellow crystalline powder
【Density】
1.338 g/cm3
【Melting Point】
41-44℃
【Boiling Point】
153℃ (23 torr)
【Refractive Index】
1.617
【Flash Point】
144 °C
【Water】
Insoluble
【Solubilities】
Insoluble
【Stability】
Stable at room temperature in closed containers under normal storage and handling conditions.
【HS Code】
29130000
【Storage temp】
Store at RT.
【Computed Properties】
Molecular Weight:151.1195 [g/mol]
Molecular Formula:C7H5NO3
XLogP3:1.7
H-Bond Donor:0
H-Bond Acceptor:3
Rotatable Bond Count:1
Exact Mass:151.026943
MonoIsotopic Mass:151.026943
Topological Polar Surface Area:62.9
Heavy Atom Count:11
Formal Charge:0
Complexity:164
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:3
Feature 3D Anion Count:1
Feature 3D Ring Count:1
Effective Rotor Count:2
Conformer Sampling RMSD:0.4
CID Conformer Count:2

Safety and Handling

【Hazard Codes】
Xi:Irritant
【Risk Statements】
R36/37/38
【Safety Statements 】
S24/25
【Hazard Note】

Irritant

【Safety】
Hazard Codes:Xn,Xi
Risk Statements:22-36/37/38-68
22:Harmful if swallowed
36/37/38:Irritating to eyes, respiratory system and skin
68:Possible risk of irreversible effects
Safety Statements:26-24/25-36/37/39-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
24/25:Avoid contact with skin and eyes
36/37/39:Wear suitable protective clothing, gloves and eye/face protection
36:Wear suitable protective clothing
WGK Germany:2
Hazard Note:Irritant
HS Code:29130000
【Sensitive】
Air Sensitive
【Transport】
25kgs
【Specification】

The 2-Nitrobenzaldehyde , with the CAS register number 552-89-6, is also known to us as benzaldehyde, o-nitro-;benzaldehyde,2-nitro-;o-nitro-benzaldehyd;2-nitrobenzaldehyde;2-formylnitrobenzene;akos bbs-00003153;akos 93864;nitrobenzaldehyde-2;orthonitro benzaldehyde;o-nitrobenzaldehyde;2-nitobenzaldehyde;o-nitrobbenzaldehyde;o-nitrobenzaldehyde(2-nitrobenzaldehyde);2-nitrobenzaldehyde, for the determ. of methyl ketones;2-nitrobenzaldehydegr;o-nitrobenzaldehyde99.5%;2-nitrobenzaldehyde, 98+%;2-nitrobenzaldehyde, 99+%;o-nitrobenzaldehyde (ortho-nitrobenzaldehyde) .

The physical properties of this kind of chemical are as following: (1)ACD/BCF (pH 5.5):? 12.37? ; (2)ACD/BCF (pH 7.4):? 12.37? ; (3)ACD/KOC (pH 5.5):? 210.65? ; (4)ACD/KOC (pH 7.4):? 210.65? ; (5)#H bond acceptors:? 4? ; (6)#Freely Rotating Bonds:? 2? ; (7)Polar Surface Area:? 62.89? ; (8)Index of Refraction:? 1.617? ; (9)Molar Refractivity:? 39.55 cm3? ; (10)Molar Volume:? 112.9 cm3? ; (11)Polarizability:? 15.67 ×10-24 cm3? ; (12)Surface Tension:? 55.1 dyne/cm? ; (13)Density:? 1.338 g/cm3? ; (14)Flash Point:? 144 °C? ; (15)Enthalpy of Vaporization:? 50.63 kJ/mol? ; (16)Boiling Point:? 268.2 °C at 760 mmHg? ; (17)Vapour Pressure:? 0.0078 mmHg at 25°C .

It is a kind of light yellow acicular crystal with the same odour of benzaldehyde, and is soluble in ethonal and aether, benzene while slightly soluble in water. And it is sensitive to air. Being a kind of harmful chemical, it may cause damage to health; and if swallowed, it will be very harmful. Besides, it is also irritant to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. What's more, it will have possible risk of irreversible effects. Therefore, while using this chemical, you need to be cautious. Wear suitable protective clothing, gloves and eye/face protection and void contact with skin and eyes. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Then you could also go to WGK Germany : 2 to get more safety information .

This kind of chemical could be used as the organic synthesis intermediate, such as being used to produce the nifedipine which is the antianginal drug in the phamaceutic industry. Besides, it could also to be used in composing quinoline loops drugs when its nitro be turned into amino. When it comes to its production method, you could get it through the following ways. The first way is to react it with acetic anhydride and then hydrolyze and then you could get it; The second way is to nitrify it and then have the oxidation and finally you could get it. If you need to store it, you should keep it at room temperature.

In addition, you could refer to the following data information to get the molecular structure:
SMILES:N#Cc1cccc([N+]([O-])=O)c1
InChI:InChI=1/C7H4N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H
InChIKey:RUSAWEHOGCWOPG-UHFFFAOYAS

Below are the toxicity information of this kind of chemcial:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 600mg/kg (600mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS
Annales des Falsifications et de l'Expertise Chimique. Vol. 76(815), Pg. 65, 1983.

?

【Report】

The 2-Nitrobenzaldehyde , with the CAS register number 552-89-6, is also known to us as benzaldehyde, o-nitro-;benzaldehyde,2-nitro-;o-nitro-benzaldehyd;2-nitrobenzaldehyde;2-formylnitrobenzene;akos bbs-00003153;akos 93864;nitrobenzaldehyde-2;orthonitro benzaldehyde;o-nitrobenzaldehyde;2-nitobenzaldehyde;o-nitrobbenzaldehyde;o-nitrobenzaldehyde(2-nitrobenzaldehyde);2-nitrobenzaldehyde, for the determ. of methyl ketones;2-nitrobenzaldehydegr;o-nitrobenzaldehyde99.5%;2-nitrobenzaldehyde, 98+%;2-nitrobenzaldehyde, 99+%;o-nitrobenzaldehyde (ortho-nitrobenzaldehyde) .

The physical properties of this kind of chemical are as following: (1)ACD/BCF (pH 5.5):? 12.37? ; (2)ACD/BCF (pH 7.4):? 12.37? ; (3)ACD/KOC (pH 5.5):? 210.65? ; (4)ACD/KOC (pH 7.4):? 210.65? ; (5)#H bond acceptors:? 4? ; (6)#Freely Rotating Bonds:? 2? ; (7)Polar Surface Area:? 62.89? ; (8)Index of Refraction:? 1.617? ; (9)Molar Refractivity:? 39.55 cm3? ; (10)Molar Volume:? 112.9 cm3? ; (11)Polarizability:? 15.67 ×10-24 cm3? ; (12)Surface Tension:? 55.1 dyne/cm? ; (13)Density:? 1.338 g/cm3? ; (14)Flash Point:? 144 °C? ; (15)Enthalpy of Vaporization:? 50.63 kJ/mol? ; (16)Boiling Point:? 268.2 °C at 760 mmHg? ; (17)Vapour Pressure:? 0.0078 mmHg at 25°C .

It is a kind of light yellow acicular crystal with the same odour of benzaldehyde, and is soluble in ethonal and aether, benzene while slightly soluble in water. And it is sensitive to air. Being a kind of harmful chemical, it may cause damage to health; and if swallowed, it will be very harmful. Besides, it is also irritant to eyes, respiratory system and skin and may cause inflammation to the skin or other mucous membranes. What's more, it will have possible risk of irreversible effects. Therefore, while using this chemical, you need to be cautious. Wear suitable protective clothing, gloves and eye/face protection and void contact with skin and eyes. If in case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Then you could also go to WGK Germany : 2 to get more safety information .

This kind of chemical could be used as the organic synthesis intermediate, such as being used to produce the nifedipine which is the antianginal drug in the phamaceutic industry. Besides, it could also to be used in composing quinoline loops drugs when its nitro be turned into amino. When it comes to its production method, you could get it through the following ways. The first way is to react it with acetic anhydride and then hydrolyze and then you could get it; The second way is to nitrify it and then have the oxidation and finally you could get it. If you need to store it, you should keep it at room temperature.

In addition, you could refer to the following data information to get the molecular structure:
SMILES:N#Cc1cccc([N+]([O-])=O)c1
InChI:InChI=1/C7H4N2O2/c8-5-6-2-1-3-7(4-6)9(10)11/h1-4H
InChIKey:RUSAWEHOGCWOPG-UHFFFAOYAS

Below are the toxicity information of this kind of chemcial:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 600mg/kg (600mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS
Annales des Falsifications et de l'Expertise Chimique. Vol. 76(815), Pg. 65, 1983.

?

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