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99584-85-7

Basic Information
CAS No.: 99584-85-7
Name: 3-Methyl-4-nitrobenzamide
Article Data: 6
Cas Database
Molecular Structure:
Molecular Structure of 99584-85-7 (3-Methyl-4-nitrobenzamide)
Formula: C8H8N2O3
Molecular Weight: 180.163
Synonyms: 3-methyl-4-nitrobenzamide;
EINECS: -0
Density: 1.322 g/cm3
Melting Point: 158-160 °C
Boiling Point: 320.5 °C at 760 mmHg
Flash Point: 147.6 °C
Solubility: Soluble in alcohol, slightly soluble in hot water.
Hazard Symbols: R22:Harmful if swallowed.;
Risk Codes: 36/37/38
Safety: 26-36/37/39
PSA: 88.91000
LogP: 2.22560
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  • 3-methyl-4-nitrobenzamide  CAS NO.99584-85-7

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Specification

The 3-Methyl-4-nitrobenzamide is an organic compound with the formula C8H8N2O3. The IUPAC name of this chemical is 3-methyl-4-nitrobenzamide. With the CAS registry number 99584-85-7, it is also named as benzamide, 3-methyl-4-nitro-. The product's categories are Aromatic Carboxylic Acids, Amides, Anilides, Anhydrides & Salts. Besides, it should be stored in a closed cool and dry place.

Physical properties about 3-Methyl-4-nitrobenzamide are: (1)ACD/LogP: 1.28; (2)ACD/LogD (pH 5.5): 1.28; (3)ACD/LogD (pH 7.4): 1.28; (4)ACD/BCF (pH 5.5): 5.53; (5)ACD/BCF (pH 7.4): 5.53; (6)ACD/KOC (pH 5.5): 118.4; (7)ACD/KOC (pH 7.4): 118.4; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 66.13 Å2; (12)Index of Refraction: 1.599; (13)Molar Refractivity: 46.55 cm3; (14)Molar Volume: 136.2 cm3; (15)Polarizability: 18.45×10-24cm3; (16)Surface Tension: 57.2 dyne/cm; (17)Density: 1.322 g/cm3; (18)Flash Point: 147.6 °C; (19)Enthalpy of Vaporization: 56.22 kJ/mol; (20)Boiling Point: 320.5 °C at 760 mmHg; (21)Vapour Pressure: 0.000316 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1ccc(cc1C)C(=O)N
(2)InChI: InChI=1/C8H8N2O3/c1-5-4-6(8(9)11)2-3-7(5)10(12)13/h2-4H,1H3,(H2,9,11)
(3)InChIKey: BCAAGQMIPKPDDX-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C8H8N2O3/c1-5-4-6(8(9)11)2-3-7(5)10(12)13/h2-4H,1H3,(H2,9,11)
(5)Std. InChIKey: BCAAGQMIPKPDDX-UHFFFAOYSA-N