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CAS No.: | 125697-91-8 |
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Name: | LAVENDUSTIN B |
Molecular Structure: | |
Formula: | C21H19NO5 |
Molecular Weight: | 365.3793 |
Synonyms: | Lavendustin B; |
Density: | 1.423 g/cm3 |
Melting Point: | 140-144 °C |
Boiling Point: | 671.1 °C at 760 mmHg |
Flash Point: | 359.7 °C |
Appearance: | Off-white solid. |
PSA: | 101.23000 |
LogP: | 3.70840 |
The Benzoic acid,5-[bis[(2-hydroxyphenyl)methyl]amino]-2-hydroxy-, with the CAS registry number of 125697-91-8, is also known as Lavendustin B. Its molecular formula is C21H19NO5 and molecular weight is 365.38. What's more, its IUPAC name is 5-[Bis[(2-hydroxyphenyl)methyl]amino]-2-hydroxybenzoic acid. In addition, it must be stored in airtight containers and placed in a dry, cool place.
Physical properties about the Benzoic acid,5-[bis[(2-hydroxyphenyl)methyl]amino]-2-hydroxy- are: (1)ACD/LogP: 4.44; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.59; (4)ACD/LogD (pH 7.4): 1.3; (5)ACD/BCF (pH 5.5): 1.95; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 8.65; (8)ACD/KOC (pH 7.4): 4.43; (9)#H bond acceptors: 6; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 57.23 Å2; (13)Index of Refraction: 1.726; (14)Molar Refractivity: 102.11 cm3; (15)Molar Volume: 256.6 cm3; (16)Surface Tension: 77.2 dyne/cm; (17)Density: 1.423 g/cm3; (18)Flash Point: 359.7 °C; (19)Enthalpy of Vaporization: 103.58 kJ/mol; (20)Boiling Point: 671.1 °C at 760 mmHg; (21)Vapour Pressure: 6.31E-19 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c3cc(N(Cc1ccccc1O)Cc2ccccc2O)ccc3O
(2) InChI: InChI=1/C21H19NO5/c23-18-7-3-1-5-14(18)12-22(13-15-6-2-4-8-19(15)24)16-9-10-20(25)17(11-16)21(26)27/h1-11,23-25H,12-13H2,(H,26,27)
(3) InChIKey: RTYOLBQXFXYMKY-UHFFFAOYAM