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96801-39-7

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Basic Information
CAS No.: 96801-39-7
Name: 12-(7-Nitrobenzofurazan-4-ylamino)dodecanoic acid
Article Data: 7
Molecular Structure:
Molecular Structure of 96801-39-7 (12-(7-Nitrobenzofurazan-4-ylamino)dodecanoic acid)
Formula: C18H26N4O5
Molecular Weight: 378.428
Synonyms: Dodecanoicacid, 12-[(7-nitro-4-benzofurazanyl)amino]-;12-[N-(7-Nitrobenz-2-oxa-1,3-diazol-4-yl)amino]dodecanoic acid;
Density: 1.26 g/cm3
Melting Point: 79-81 °C (lit.)
Boiling Point: 582.6 °C at 760 mmHg
Flash Point: 306.2 °C
Solubility: soluble in DMF
PSA: 134.07000
LogP: 5.12470
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Specification

The 12-(7-Nitrobenzofurazan-4-ylamino)dodecanoic acid, with the CAS registry number 96801-39-7, is also known as 12-[N-(7-Nitrobenz-2-oxa-1, 3-diazol-4-yl)amino]dodecanoic acid. This chemical's molecular formula is C18H26N4O5 and molecular weight is 378.42. What's more, its systematic name is 12-[(7-Nitro-2, 1, 3-benzoxadiazol-4-yl)amino]dodecanoic acid. In addition, this chemical must be stored at 2-8 °C.

Physical properties about 12-(7-Nitrobenzofurazan-4-ylamino)dodecanoic acid are: (1)ACD/LogP: 5.25; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.46; (4)ACD/LogD (pH 7.4): 2.66; (5)ACD/BCF (pH 5.5): 924.78; (6)ACD/BCF (pH 7.4): 14.84; (7)ACD/KOC (pH 5.5): 2744.02; (8)ACD/KOC (pH 7.4): 44.02; (9)#H bond acceptors: 9; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 114.28 Å2; (13)Index of Refraction: 1.589; (14)Molar Refractivity: 101.25 cm3; (15)Molar Volume: 300.2 cm3; (16)Polarizability: 40.14×10-24 cm3; (17)Surface Tension: 57.5 dyne/cm; (18)Density: 1.26 g/cm3; (19)Flash Point: 306.2 °C; (20)Enthalpy of Vaporization: 91.61 kJ/mol; (21)Boiling Point: 582.6 °C at 760 mmHg; (22)Vapour Pressure: 2.04E-14 mmHg at 25 °C

You can still convert the following datas into molecular structure:
(1) SMILES: [O-][N+](=O)c1ccc(c2nonc12)NCCCCCCCCCCCC(=O)O
(2) InChI: InChI=1/C18H26N4O5/c23-16(24)10-8-6-4-2-1-3-5-7-9-13-19-14-11-12-15(22(25)26)18-17(14)20-27-21-18/h11-12,19H,1-10,13H2,(H,23,24)
(3) InChIKey: YPOHVKMXKUSZRL-UHFFFAOYAQ