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p-Nitrobenzamide

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Name

p-Nitrobenzamide

EINECS 210-613-7
CAS No. 619-80-7 Density 1.384 g/cm3
PSA 88.91000 LogP 1.91720
Solubility <0.01 g/100 mL at 18 °C in water Melting Point 198-202 °C
Formula C7H6N2O3 Boiling Point 368 °C at 760 mmHg
Molecular Weight 166.136 Flash Point 176.3 °C
Transport Information N/A Appearance white powder
Safety 27-28-36/37/39-45-36 Risk Codes 23/24/25-22-20/21/22
Molecular Structure Molecular Structure of 619-80-7 (p-Nitrobenzamide) Hazard Symbols ToxicT, HarmfulXn
Synonyms

Benzamide,p-nitro- (6CI,7CI,8CI);4-Nitrobenzamide;NSC 2902;

Article Data 316

p-Nitrobenzamide Consensus Reports

Reported in EPA TSCA Inventory.

p-Nitrobenzamide Specification

The IUPAC name of p-Nitrobenzamide is 4-nitrobenzamide. With the CAS registry number 619-80-7, it is also named as AI3-01346; NSC 2902; Benzamide, 4-nitro-. The product's categories are aromatic carboxylic acids, amides, anilides, anhydrides & salts, carbonyl compounds and organic building blocks.

The p-Nitrobenzamide is white powder which is stable and incompatible with strong oxidizing agents, strong bases. It is highly toxic and flammable by fire. It also can produce toxic nitrogen oxide fumes by high teat. So the storage environment should be ventilate, low-temperature and dry. Keep this product separate from oxidants and food additives. p-Nitrobenzamide can be used as intermediates of medicine and dyes. 

The p-Nitrobenzamide is harmful by inhalation, in contact with skin and if swallowed. Take off immediately all contaminated clothing. After contact with skin, wash immediately with plenty of soap-suds. If you want to contact this product, you must wear suitable protective clothing and eye/face protection. In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.82; (4)ACD/LogD (pH 7.4): 0.82; (5)ACD/BCF (pH 5.5): 2.47; (6)ACD/BCF (pH 7.4): 2.47; (7)ACD/KOC (pH 5.5): 66.54; (8)ACD/KOC (pH 7.4): 66.54; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.612; (13)Molar Refractivity: 41.72 cm3; (14)Molar Volume: 119.9 cm3; (15)Polarizability: 16.54×10-24 cm3; (16)Surface Tension: 62.3 dyne/cm; (17)Enthalpy of Vaporization: 61.46 kJ/mol; (18)Vapour Pressure: 1.32E-05 mmHg at 25°C; (19)Rotatable Bond Count: 1; (20)Tautomer Count: 2; (21)Exact Mass: 166.037842; (22)MonoIsotopic Mass: 166.037842; (23)Topological Polar Surface Area: 88.9; (24)Heavy Atom Count: 12.

People can use the following data to convert to the molecule structure. SMILES: O=[N+]([O-])c1ccc(C(=O)N)cc1; InChI: InChI=1/C7H6N2O3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H,(H2,8,10); InChIKey: ZESWUEBPRPGMTP-UHFFFAOYAG. p-Nitrobenzamide has many suppliers, such as Changzhou Sunlight Pharmaceutical Co., Ltd..

The following is the toxicity data which has been tested.

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mammal (species unspecified) LD50 unreported 1gm/kg (1000mg/kg)   Pharmaceutical Chemistry Journal Vol. 28, Pg. 335, 1994.
mouse LD intraperitoneal > 500mg/kg (500mg/kg)   "Summary Tables of Biological Tests," National Research Council Chemical-Biological Coordination Center. Vol. 6, Pg. 53, 1954.
rat LD50 oral 476mg/kg (476mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
United States Environmental Protection Agency, Office of Pesticides and Toxic Substances. Vol. 8EHQ-0183-0462,

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