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98-95-3

Basic Information
CAS No.: 98-95-3
Name: Nitrobenzene
Article Data: 730
Cas Database
Molecular Structure:
Molecular Structure of 98-95-3 (Nitrobenzene)
Formula: C6H5NO2
Molecular Weight: 124.119
Synonyms: Essence ofMirbane;Essence of Myrbane;Mirbane oil;NSC 9573;Nitrobenzol;Oil of Mirbane;Oil of Myrbane;
EINECS: 202-716-0
Density: 1.216 g/cm3
Melting Point: 5-6 ºC(lit.)
Boiling Point: 210.799 ºC at 760 mmHg
Flash Point: 81.413 ºC
Solubility: slightly soluble in water
Appearance: yellow liquid
Hazard Symbols: ToxicT,DangerousN,FlammableF
Risk Codes: 40-48-51/53-62-39/23/24/25-11-36/37/38
Safety: 28-36/37-45-61-16-7-27
Transport Information: UN 1662 6.1/PG 2
PSA: 45.82000
LogP: 2.11800
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    Nitrobenzene

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    NitrobenzeneAppearance:Colorless transparent liquid Storage:Keep away of light, cool place Package:as customer’s request Application:pharmaceutical intermediates Transportation:by Sea,air or Express

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    Nitrobenzene

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  • Benzene, nitro-

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    Benzene, nitro-

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  • 98-95-3

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Consensus Reports

Community Right-To-Know List. EPA Extremely Hazardous Substances List. Reported in EPA TSCA Inventory.

Standards and Recommendations

OSHA PEL: TWA 1 ppm (skin)
ACGIH TLV: TWA 1 ppm (skin); Animal Carcinogen; BEI: 5 mg/g creatinine of total p-nitrophenol in urine at end of shift at end of workweek
DFG MAK: Confirmed Animal Carcinogen with Unknown Relevance to Humans; BAT: 100 μg/L of aniline in blood after several shifts
DOT Classification:  6.1; Label: Poison

Analytical Methods

For occupational chemical analysis use NIOSH: nitrobenzenes, 2005.

Specification

The Nitrobenzene, with the CAS registry number 98-95-3, is also known as Benzene,nitro-. It belongs to the product categories of Organics; N-O; NA - NI; NA - NIInternational Standards; NIOSH 2005: Analysis of Nitrobenzenes in Indoor Air; Alpha Sort; N; NIOSH and OSHA Methods; N-OAlphabetic; Volatiles/ Semivolatiles; ReagentPlus(R) Solvent Grade Products; ReagentPlus(R)Solvents; Analytical Reagents for General Use; M-N, Puriss p.a. ACS; Puriss p.a. ACS; ACS Grade Solvents; ACS Grade Solvents; Amber Glass Bottles; Solvent Bottles; 8000 Series Solidwaste Methods; Environmental Standards; ExplosivesEPA; Method 8330Alphabetic; NA - NIChromatography; Solid Waste. Its EINECS registry number is 202-716-0. This chemical's molecular formula is C6H5NO2 and molecular weight is 123.11. What's more, its IUPAC name is the same with its product name. Nitrobenzene is a water-insoluble pale yellow oil with an almond-like odor. This chemical freezes to give greenish-yellow crystals. It should be stored in a cool, dry and well-ventilated place.

Physical properties about Nitrobenzene are: (1)ACD/LogP: 1.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.921; (4)ACD/LogD (pH 7.4): 1.921; (5)ACD/BCF (pH 5.5): 16.986; (6)ACD/BCF (pH 7.4): 16.986; (7)ACD/KOC (pH 5.5): 264.311; (8)ACD/KOC (pH 7.4): 264.311; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 45.82 Å2; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 32.798 cm3; (15)Molar Volume: 101.275 cm3; (16)Surface Tension: 45.313 dyne/cm; (17)Density: 1.216 g/cm3; (18)Flash Point: 81.413 °C; (19)Enthalpy of Vaporization: 42.885 kJ/mol; (20)Boiling Point: 210.799 °C at 760 mmHg; (21)Vapour Pressure: 0.274 mmHg at 25 °C.

Preparation of Nitrobenzene: this chemical can be prepared by 4-Nitro-benzenediazonium; chloride. This reaction needs reagents water, phosphinic acid at temperature of 0 °C.

Nitrobenzene can be prepared by 4-Nitro-benzenediazonium; chloride.

Uses of Nitrobenzene: (1) it is used as a solvent and a flavoring or perfume additive; (2) it is used to produce other chemicals. For example, it can react with 2-Amino-benzoic acid to get Phenazine-1-carboxylic acid. The reaction occurs with reagent KOH at temperature of 145 - 160 °C.

Nitrobenzene can react with 2-Amino-benzoic acid to get Phenazine-1-carboxylic acid.

When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health and present an immediate or delayed danger to one or more components of the environment. It may catch fire in contact with air, only need brief contact with an ignition source and have a very low flash point or evolve highly flammable gases in contact with water. In addition, it has danger of very serious irreversible effects through inhalation, in contact with skin and if swallowed. The production is toxic to aquatic organisms and may cause long-term adverse effects in the aquatic environment. Therefore, you should keep container tightly closed and you should wear suitable protective clothing and gloves. What's more, you must keep away from sources of ignition and avoid releasing to the environment. In case of accident or if you feel unwell seek medical advice immediately.

You can still convert the following datas into molecular structure:
(1) SMILES: c1ccc(cc1)[N+](=O)[O-]
(2) InChI: InChI=1S/C6H5NO2/c8-7(9)6-4-2-1-3-5-6/h1-5H
(3) InChIKey: LQNUZADURLCDLV-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LDLo oral 1gm/kg (1000mg/kg)   U.S. Public Health Service, Public Health Bulletin. Vol. 271, Pg. 78, 1941.
cat LDLo skin 25gm/kg (25000mg/kg)   "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1375, 1935.
dog LDLo intravenous 150mg/kg (150mg/kg)   U.S. Public Health Service, Public Health Bulletin. Vol. 271, Pg. 79, 1941.
dog LDLo oral 750mg/kg (750mg/kg)   "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1375, 1935.
guinea pig LDLo intraperitoneal 500mg/kg (500mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)

BEHAVIORAL: COMA
Revue Medicale de la Suisse Romande. Vol. 16, Pg. 449, 1896.
guinea pig LDLo subcutaneous 800mg/kg (800mg/kg)   "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1375, 1935.
mammal (species unspecified) LC50 inhalation 2gm/m3 (2000mg/m3)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(10), Pg. 25, 1988.
mammal (species unspecified) LD50 oral 500mg/kg (500mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 32(10), Pg. 25, 1988.
man LDLo unreported 35mg/kg (35mg/kg)   "Poisoning; Toxicology, Symptoms, Treatments," 2nd ed., Arena, J.M., Springfield, IL, C.C. Thomas, 1970Vol. 2, Pg. 73, 1970.
mouse LD50 oral 590mg/kg (590mg/kg)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 25(8), Pg. 50, 1981.
mouse LDLo skin 480mg/kg (480mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: MUSCLE CONTRACTION OR SPASTICITY)
U.S. Public Health Service, Public Health Bulletin. Vol. 271, Pg. 79, 1941.
mouse LDLo subcutaneous 286mg/kg (286mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES
Proceedings of the Society for Experimental Biology and Medicine. Vol. 42, Pg. 844, 1939.
rabbit LDLo oral 700mg/kg (700mg/kg)   Pesticide Chemicals Official Compendium, Association of the American Pesticide Control Officials, Inc., 1966. Vol. -, Pg. 805, 1966.
rabbit LDLo skin 600mg/kg (600mg/kg)   "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1375, 1935.
rat LC50 inhalation 556ppm/4H (556ppm) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

BEHAVIORAL: TREMOR

LUNGS, THORAX, OR RESPIRATION: CYANOSIS
National Technical Information Service. Vol. 0TS0570970,
rat LD50 intraperitoneal 640mg/kg (640mg/kg) BEHAVIORAL: GENERAL ANESTHETIC

LIVER: FATTY LIVER DEGERATION

KIDNEY, URETER, AND BLADDER: OTHER CHANGES
Archiv fuer Gewerbepathologie und Gewerbehygiene. Vol. 17, Pg. 217, 1959.
rat LD50 oral 349mg/kg (349mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
National Technical Information Service. Vol. OTS0559505,
rat LD50 skin 2100mg/kg (2100mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 24(9), Pg. 15, 1959.
rat LDLo subcutaneous 800mg/kg (800mg/kg)   "Abdernalden's Handbuch der Biologischen Arbeitsmethoden." Vol. 4, Pg. 1375, 1935.
women TDLo oral 200mg/kg (200mg/kg) BEHAVIORAL: GENERAL ANESTHETIC

VASCULAR: OTHER CHANGES

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION
Archiv fuer Toxikologie. Vol. 28, Pg. 208, 1971.