Name: LAVENDUSTIN B
SKU: 125697-91-8

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Basic Information

Molecular Structure:
CAS No.:	125697-91-8
Name:	LAVENDUSTIN B

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

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Specification

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