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4-Nitrobenzaldehyde(CAS No. 555-16-8)

4-Nitrobenzaldehyde C7H5NO3 (cas 555-16-8) Molecular Structure

555-16-8 Structure

Identification and Related Records

【Name】
4-Nitrobenzaldehyde
【Iupac name】
4-nitrobenzaldehyde
【CAS Registry number】
555-16-8
【Synonyms】
P-Nitrobenzaldehyde
p-Nitrobenzaldehyd
【EINECS(EC#)】
209-084-5
【Molecular Formula】
C7H5NO3 (Products with the same molecular formula)
【Molecular Weight】
151.1195
【Inchi】
InChI=1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H
【InChIKey】
BXRFQSNOROATLV-UHFFFAOYSA-N
【Canonical SMILES】
C1=CC(=CC=C1C=O)[N+](=O)[O-]
【MOL File】
555-16-8.mol

Chemical and Physical Properties

【Appearance】
Light Yellow Powder
【Density】
1.338 g/cm3
【Melting Point】
103-107℃
【Boiling Point】
299.6 °C at 760 mmHg
【Refractive Index】
1.617
【Flash Point】
299.6 °C at 760 mmHg
【Water】
Slightly soluble in water (very soluble in ethanol)
【Solubilities】
Slightly soluble in water (very soluble in ethanol)
【Stability】
Stable under normal temperatures and pressures.
【HS Code】
29130000
【Storage temp】
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Computed Properties】
Molecular Weight:151.1195 [g/mol]
Molecular Formula:C7H5NO3
XLogP3:1.6
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:156
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:1

Safety and Handling

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

Irritant

【Safety】
Hazard Codes:Xi
Risk Statements:36-43-52/53-36/37/38-68
36:Irritating to the eyes
43:May cause sensitization by skin contact
52/53:Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment
36/37/38:Irritating to eyes, respiratory system and skin
68:Possible risk of irreversible effects
Safety Statements:26-36/37-61-24/25-36/37/39-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36/37:Wear suitable protective clothing and gloves
61:Avoid release to the environment. Refer to special instructions safety data sheet
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
【PackingGroup 】
Z01
【Sensitive】
Air Sensitive
【Transport】
25kgs
【Specification】

The 4-Nitrobenzaldehyde , with the CAS register number 555-16-8, is also known to us as 4-nitrobenzaldehyde;4-formylnitrobenzene;akos bbs-00003206;p-nitrobenzaldehyde;p-formylnitrobenzene;4-nitro-benzaldehyd;benzaldehyde, p-nitro-;benzaldehyde,4-nitro- .

The physical properties of this chemcial are as the following: (1)#H bond acceptors:? 4? ; (2)#Freely Rotating Bonds:? 2? ; (3)Polar Surface Area:? 62.89?? ; (4)Index of Refraction:? 1.617? ; (5)Molar Refractivity:? 39.55 cm3? ; (6)Molar Volume:? 112.9 cm3? ; (7)Polarizability:? 15.67 ×10-24 cm3? ; (8)Surface Tension:? 55.1 dyne/cm ; (9)Density:? 1.338 g/cm3? ; (10)Flash Point:? 155.2 °C? ; (11)Enthalpy of Vaporization:? 53.96 kJ/mol? ; (12)Boiling Point:? 299.6 °C at 760 mmHg? ; (13)Vapour Pressure:? 0.00118 mmHg at 25°C .

It is a kind of white or light yellow prismatic crystal and it is sensitive in air. Besides, it is soluble in ethanal,benzene and acetic acid and slightly soluble in water and ethyl ether. And it could sublimate and volatilize with steam.

What's more, it is usually used in being the intermediate of organic synthesis, such as dying and pharmaceutics. And it is usually applied in the medicine industry to produce the nitro benzylidene acetone. As to its product category, it is various, including fine chemical & intermediates;aromatic aldehydes & derivatives (substituted);benzaldehyde;aldehydes;c7;carbonyl compounds;spectroscopy;uv/vis reagents;uv/visible (uv/vis) spectroscopy. If you need the production method, there is a simple way to get it. Prepare the raw material of nitrotoluene and acetic anhydride, and then go through the process of oxidation and hydrolyzation, finally you could obtain 4-nitrobenzaldehyde .

Being an irritant chemical, it is harmful to to eyes, respiratory system and skin, and it may cause sensitisation by skin contact. Besides, it may cause inflammation to the skin or other mucous membranes. What's more, it is harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment and it could have possible risk of irreversible effects.

As for its harmful properties, you need to be very cautious while dealing with this kind of chemcial. Firstly, wear suitable protective clothing, gloves and eye/face protection and avoid contact with skin and eyes. Secondly, if in case of contacing with eyes, rinse immediately with plenty of water and seek medical advice. Thirdly, avoid releasing to the environment and refer to special instructions/safety data sheet. If you need more safety information, you could also refer to the WGK Germany? 2.
?
In addition, you could get the molecular structure by converting the following datas:
SMILES:O=[N+]([O-])c1ccc(C=O)cc1
InChI:InChI=1/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H
InChIKey:BXRFQSNOROATLV-UHFFFAOYAO

Below is the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intraperitoneal 545mg/kg (545mg/kg) ? Hine Laboratories Reports. Vol. AF33(657)-11756, Pg. 1964,
rat LD50 oral 4700mg/kg (4700mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: CYANOSIS

BLOOD: NORMOCYTIC ANEMIA
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 24(9), Pg. 15, 1959.
rat LD50 skin 16gm/kg (16000mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: CYANOSIS

BLOOD: NORMOCYTIC ANEMIA
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 24(9), Pg. 15, 1959.

【Report】

The 4-Nitrobenzaldehyde , with the CAS register number 555-16-8, is also known to us as 4-nitrobenzaldehyde;4-formylnitrobenzene;akos bbs-00003206;p-nitrobenzaldehyde;p-formylnitrobenzene;4-nitro-benzaldehyd;benzaldehyde, p-nitro-;benzaldehyde,4-nitro- .

The physical properties of this chemcial are as the following: (1)#H bond acceptors:? 4? ; (2)#Freely Rotating Bonds:? 2? ; (3)Polar Surface Area:? 62.89?? ; (4)Index of Refraction:? 1.617? ; (5)Molar Refractivity:? 39.55 cm3? ; (6)Molar Volume:? 112.9 cm3? ; (7)Polarizability:? 15.67 ×10-24 cm3? ; (8)Surface Tension:? 55.1 dyne/cm ; (9)Density:? 1.338 g/cm3? ; (10)Flash Point:? 155.2 °C? ; (11)Enthalpy of Vaporization:? 53.96 kJ/mol? ; (12)Boiling Point:? 299.6 °C at 760 mmHg? ; (13)Vapour Pressure:? 0.00118 mmHg at 25°C .

It is a kind of white or light yellow prismatic crystal and it is sensitive in air. Besides, it is soluble in ethanal,benzene and acetic acid and slightly soluble in water and ethyl ether. And it could sublimate and volatilize with steam.

What's more, it is usually used in being the intermediate of organic synthesis, such as dying and pharmaceutics. And it is usually applied in the medicine industry to produce the nitro benzylidene acetone. As to its product category, it is various, including fine chemical & intermediates;aromatic aldehydes & derivatives (substituted);benzaldehyde;aldehydes;c7;carbonyl compounds;spectroscopy;uv/vis reagents;uv/visible (uv/vis) spectroscopy. If you need the production method, there is a simple way to get it. Prepare the raw material of nitrotoluene and acetic anhydride, and then go through the process of oxidation and hydrolyzation, finally you could obtain 4-nitrobenzaldehyde .

Being an irritant chemical, it is harmful to to eyes, respiratory system and skin, and it may cause sensitisation by skin contact. Besides, it may cause inflammation to the skin or other mucous membranes. What's more, it is harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment and it could have possible risk of irreversible effects.

As for its harmful properties, you need to be very cautious while dealing with this kind of chemcial. Firstly, wear suitable protective clothing, gloves and eye/face protection and avoid contact with skin and eyes. Secondly, if in case of contacing with eyes, rinse immediately with plenty of water and seek medical advice. Thirdly, avoid releasing to the environment and refer to special instructions/safety data sheet. If you need more safety information, you could also refer to the WGK Germany? 2.
?
In addition, you could get the molecular structure by converting the following datas:
SMILES:O=[N+]([O-])c1ccc(C=O)cc1
InChI:InChI=1/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H
InChIKey:BXRFQSNOROATLV-UHFFFAOYAO

Below is the toxicity information of this chemical:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rat LD50 intraperitoneal 545mg/kg (545mg/kg) ? Hine Laboratories Reports. Vol. AF33(657)-11756, Pg. 1964,
rat LD50 oral 4700mg/kg (4700mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: CYANOSIS

BLOOD: NORMOCYTIC ANEMIA
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 24(9), Pg. 15, 1959.
rat LD50 skin 16gm/kg (16000mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: CYANOSIS

BLOOD: NORMOCYTIC ANEMIA
Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 24(9), Pg. 15, 1959.

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