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| CAS No.: | 124809-77-4 |
|---|---|
| Name: | Dodecyl 4-chloro-3-nitrobenzoate |
| Molecular Structure: | |
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| Formula: | C19H28ClNO4 |
| Molecular Weight: | 369.88 |
| Synonyms: | Dodecyl 3-nitro-4-chlorbenzoate; |
| Density: | 1.112 g/cm3 |
| Boiling Point: | 459.745 °C at 760 mmHg |
| Flash Point: | 231.845 °C |
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Specification
The Benzoic acid,4-chloro-3-nitro-, dodecyl ester, with the CAS registry number 124809-77-4, has the systematic name of dodecyl 4-chloro-3-nitrobenzoate. It belongs to the product categories of Fine Chemical & Intermediates. And the molecular formula of the chemical is C19H28ClNO4.
The characteristics of Benzoic acid,4-chloro-3-nitro-, dodecyl ester are as followings: (1)ACD/LogP: 8.02; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8.02; (4)ACD/LogD (pH 7.4): 8.02; (5)ACD/BCF (pH 5.5): 733860.44; (6)ACD/BCF (pH 7.4): 733860.44; (7)ACD/KOC (pH 5.5): 549763.88; (8)ACD/KOC (pH 7.4): 549763.88; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 72.12 Å2; (13)Index of Refraction: 1.515; (14)Molar Refractivity: 100.42 cm3; (15)Molar Volume: 332.6 cm3; (16)Polarizability: 39.81×10-24cm3; (17)Surface Tension: 40.8 dyne/cm; (18)Density: 1.111 g/cm3; (19)Flash Point: 231.8 °C; (20)Enthalpy of Vaporization: 72.03 kJ/mol; (21)Boiling Point: 459.7 °C at 760 mmHg; (22)Vapour Pressure: 1.23E-08 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=[N+]([O-])c1cc(ccc1Cl)C(=O)OCCCCCCCCCCCC
(2)InChI: InChI=1/C19H28ClNO4/c1-2-3-4-5-6-7-8-9-10-11-14-25-19(22)16-12-13-17(20)18(15-16)21(23)24/h12-13,15H,2-11,14H2,1H3
(3)InChIKey: ZWKWRFBNNJDURM-UHFFFAOYAS