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100-00-5

Basic Information
CAS No.: 100-00-5
Name: 1-Chloro-4-nitrobenzene
Article Data: 317
Cas Database
Molecular Structure:
Molecular Structure of 100-00-5 (1-Chloro-4-nitrobenzene)
Formula: C6H4ClNO2
Molecular Weight: 157.556
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;
EINECS: 202-809-6
Density: 1.391 g/cm3
Melting Point: 81-84 °C
Boiling Point: 242 °C at 760 mmHg
Flash Point: 94.5 °C
Solubility: insoluble in water
Appearance: light yellow crystals
Hazard Symbols: ToxicT,DangerousN
Risk Codes: 23/24/25-40-48/20/21/22-51/53-68
Safety: 28-36/37-45-61-28A
Transport Information: UN 1578 6.1/PG 2
PSA: 45.82000
LogP: 2.77140
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    Melting point of 80-83 ° C (lit.) The boiling point of 242 ° C (lit.) Density of 1.298 g/mL at 25 ° C (lit.) Vapor density 5.4 (vs air) 0.09 mm Hg vapour pressure (25 ° C) Index of refraction Flash point > 230 ° F

    Zouping Mingxing Chemical Co., Ltd lies at the west of the Huangshan Mountain in Zouping city, near to Zibo and Qingdao in the east, Japan in the west and Ji-Qing Expressway

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    Jinhua huayi chemical co., ltd. is dedicated to the development, production and marketing of chemicals. On the basis of equality and mutual benefit, and under the principle of customer first, credit first, quality first, we are ready to join hands

    Jinhua huayi chemical co., ltd. has own manufacturers which focus on production of organic specialty products,Pharmaceuticals and its intermediates,fine chemcals of high purity.The

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    high quality Storage:Sealed, dry, microtherm , avoid light and smell. Package:According to the demand of customer Application:Organic synthesis Transportation:by air or by sea

    Located in Zhengdong New District,?Zhengzhou of Henan province, Henan Allgreen Chemical Co.,Ltd is a comprehensive high-tech modern enterprises integrating professional R&D, pro

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    p-Nitrochlorobenzene CAS#100-00-5 Storage:Keep container tightly closed in a dry, cool and well-ventilated place. Package:25Kg/drum, 150Kg/drum, 200kg/drum, According to request. Transportation:By sea, by air.

    Orchid Chemical was established in 2009; we are headquartered in Hangzhou, which is 200 km from China's biggest sea port, Shanghai. Orchid chemical is a joint-venture company, com

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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.

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

Analytical Methods

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

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.