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| CAS No.: | 34662-36-7 |
|---|---|
| Name: | 3-chloro-5-nitro-benzoic acid |
| Article Data: | 7 |
| Molecular Structure: | |
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| Formula: | C7H4ClNO4 |
| Molecular Weight: | 201.566 |
| Synonyms: | 3-Chloro-5-nitrobenzoic acid;3-Nitro-5-chlorobenzoic acid;NSC 6112; |
| Density: | 1.602 g/cm3 |
| Boiling Point: | 351.1 °C at 760 mmHg |
| Flash Point: | 166.1 °C |
| PSA: | 83.12000 |
| LogP: | 2.46960 |
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Specification
The Benzoic acid,3-chloro-5-nitro-, with the CAS registry number 34662-36-7, is also known as 3-Nitro-5-chlorobenzoic acid. This chemical's molecular formula is C7H4ClNO4 and molecular weight is 201.56. What's more, its systematic name is 3-Chloro-5-nitrobenzoic acid and it should be stored at room temperature.
Physical properties of Benzoic acid,3-chloro-5-nitro- are: (1)ACD/LogP: 2.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.6; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 4.43; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 72.12 Å2; (12)Index of Refraction: 1.627; (13)Molar Refractivity: 44.62 cm3; (14)Molar Volume: 125.7 cm3; (15)Polarizability: 17.69×10-24 cm3; (16)Surface Tension: 67.7 dyne/cm; (17)Density: 1.602 g/cm3; (18)Flash Point: 166.1 °C; (19)Enthalpy of Vaporization: 62.87 kJ/mol; (20)Boiling Point: 351.1 °C at 760 mmHg; (21)Vapour Pressure: 1.56E-05 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(cc(Cl)c1)C(=O)O
(2)InChI: InChI=1S/C7H4ClNO4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,(H,10,11)
(3)InChIKey: YLQAJBKACBLUCM-UHFFFAOYSA-N