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1-Chloro-4-nitrobenzene

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Name

1-Chloro-4-nitrobenzene

EINECS 202-809-6
CAS No. 100-00-5 Density 1.391 g/cm3
Solubility insoluble in water Melting Point 81-84 °C
Formula C6H4ClNO2 Boiling Point 242 °C at 760 mmHg
Molecular Weight 157.56 Flash Point 94.5 °C
Transport Information UN 1578 6.1/PG 2 Appearance light yellow crystals
Safety 28-36/37-45-61-28A Risk Codes 23/24/25-40-48/20/21/22-51/53-68
Molecular Structure Molecular Structure of 100-00-5 (1-Chloro-4-nitrobenzene) Hazard Symbols ToxicT,DangerousN
Synonyms

1-Chloro-4-nitrobenzene;1-Nitro-4-chlorobenzene;4-Chloro-1-nitrobenzene;4-Chloronitrobenzene;4-Nitro-1-chlorobenzene;4-Nitrochlorobenzene;4-Nitrophenyl chloride;NSC9792;PNCB;p-Chloronitrobenzene;p-Nitrochlorobenzene;p-Nitrophenyl chloride;

 

1-Chloro-4-nitrobenzene Consensus Reports

IARC Cancer Review: Group 3 IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 65 ,1996,p. 263.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Human Inadequate Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 65 ,1996,p. 263.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) ; Animal Inadequate Evidence IMEMDT    IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man . 65 ,1996,p. 263.(World Health Organization, Internation Agency for Research on Cancer,Lyon, France.: ) (Single copies can be ordered from WHO Publications Centre U.S.A., 49 Sheridan Avenue, Albany, NY 12210) . Reported in EPA TSCA Inventory.

1-Chloro-4-nitrobenzene Standards and Recommendations

OSHA PEL: TWA 1 mg/m3 (skin)
ACGIH TLV: TWA 0.1 ppm (skin); Animal Carcinogen
DFG MAK: Confirmed Animal Carcinogen with Unknown Relevance to Humans
NIOSH REL: (p-Nitrochlorobenzene) lowest feasible conc. (skin)
DOT Classification:  6.1; Label: Poison

1-Chloro-4-nitrobenzene Analytical Methods

For occupational chemical analysis use or NIOSH: 1994: nitrobenzenes, 2005.

1-Chloro-4-nitrobenzene Specification

The IUPAC name of p-Nitrochlorobenzene is 1-Chloro-4-nitrobenzene. With the CAS registry number 100-00-5, it is also named as 4-Chloronitrobenzene. The product's categories are Intermediates of Dyes and Pigments; Organics; Alpha Sort; Analytical Standards; Aromatics Volatiles / Semivolatiles; C; C Alphabetic; CH Chemical Class; Chemical Class; Chloro Analytical Standards; Halogenated; Nitro Compounds; Nitrogen Compounds; Organic Building Blocks. Besides, it is light yellow crystals, which should be stored in a cool, ventilated place. In addition, this chemical is stable, combustible, and incompatible with strong oxidizing agents, hydroxides.

The other characteristics of this product can be summarized as: (1)EINECS: 202-809-6; (2)ACD/LogP: 2.60; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): 2.6; (5)ACD/LogD (pH 7.4): 2.6; (6)ACD/BCF (pH 5.5): 55.67; (7)ACD/BCF (pH 7.4): 55.67; (8)ACD/KOC (pH 5.5): 618.24; (9)ACD/KOC (pH 7.4): 618.24; (10)#H bond acceptors: 3; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 1; (13)Index of Refraction: 1.58; (14)Molar Refractivity: 37.69 cm3; (15)Molar Volume: 113.2 cm3; (16)Surface Tension: 48.3 dyne/cm; (17)Density: 1.391 g/cm3; (18)Flash Point: 94.5 °C; (19)Melting point: 81-84 °C; (20)Enthalpy of Vaporization: 45.96 kJ/mol; (21)Boiling Point: 242 °C at 760 mmHg; (22)Vapour Pressure: 0.0541 mmHg at 25 °C.

Preparation of p-Nitrochlorobenzene: this chemical can be produced by Chlorobenzene via phase-transfer catalysis using tungsten or zirconium catalysts.

Uses of p-Nitrochlorobenzene: this chemical is an intermediate in the preparation of a variety of derivatives. Similarly, it also can be used to produce 4-Nitrodiphenylamine by condensation with Aniline.

When you are using this chemical, please be cautious about it as the following: it is harmful and toxic by inhalation, in contact with skin, if swallowed. It is also danger of serious damage to health by prolonged exposure. Limited evidence of a carcinogenic effect. You should wear suitable protective clothing and gloves. And after contact with skin, please wash immediately with plenty of soap-suds. Moreover, it is toxic to aquatic organisms that may cause long-term adverse effects in the aquatic environment. It is possible risk of irreversible effects. Please avoid release to the environment. Refer to special instructions / safety data sheets. Additionally, in case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

People can use the following data to convert to the molecule structure.
(1)Canonical SMILES: C1=CC(=CC=C1[N+](=O)[O-])Cl
(2)InChI: InChI=1S/C6H4ClNO2/c7-5-1-3-6(4-2-5)8(9)10/h1-4H
(3)InChIKey: CZGCEKJOLUNIFY-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LCLo inhalation 25ppm/7H (25ppm)   Industrial Medicine and Surgery. Vol. 19, Pg. 317, 1950.
mouse LD50 oral 440mg/kg (440mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 92, 1982.
rabbit LD50 skin 3040mg/kg (3040mg/kg)   National Toxicology Program Technical Report Series. Vol. NIH-93-3382,
rat LCLo inhalation 16100mg/m3/4H (16100mg/m3) SENSE ORGANS AND SPECIAL SENSES: OTHER CHANGES: OLFACTION

SENSE ORGANS AND SPECIAL SENSES: CORNEAL DAMAGE: EYE

LUNGS, THORAX, OR RESPIRATION: CYANOSIS
National Technical Information Service. Vol. OTS0571644,
rat LD50 intraperitoneal 420mg/kg (420mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: ATAXIA

BLOOD: METHEMOGLOBINEMIA-CARBOXYHEMOGLOBIN
Archiv fuer Gewerbepathologie und Gewerbehygiene. Vol. 17, Pg. 217, 1959.
rat LD50 oral 420mg/kg (420mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LIVER: FATTY LIVER DEGERATION

BLOOD: METHEMOGLOBINEMIA-CARBOXYHEMOGLOBIN
Archiv fuer Gewerbepathologie und Gewerbehygiene. Vol. 17, Pg. 217, 1959.
rat LD50 skin 16gm/kg (16000mg/kg) BEHAVIORAL: FOOD INTAKE (ANIMAL)

KIDNEY, URETER, AND BLADDER: "CHANGES IN TUBULES (INCLUDING ACUTE RENAL FAILURE, ACUTE TUBULAR NECROSIS)"

BLOOD: METHEMOGLOBINEMIA-CARBOXYHEMOGLOBIN
Archiv fuer Gewerbepathologie und Gewerbehygiene. Vol. 17, Pg. 217, 1959.

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