CAS No.107807-39-6,2,3-DIHYDRO-6-ISOTHIOCYANATO-1,4-PHTHALAZINEDIONE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	107807-39-6
Name:	2,3-DIHYDRO-6-ISOTHIOCYANATO-1,4-PHTHALAZINEDIONE

Formula:	C₉H₅N₃O₂S
Molecular Weight:	219.224
Synonyms:	Isoluminol isothiocyanate;1,4-Phthalazinedione,2,3-dihydro-6-isothiocyanato- (9CI);4-Isothiocyanatophthalhydrazide;
Density:	1.59 g/cm³
Melting Point:	41 °C
Safety:	24/25
PSA:	110.17000
LogP:	0.95070

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Specification

The CAS register number of 1(2H)-Phthalazinone,4-hydroxy-6-isothiocyanato- is 107807-39-6. It also can be called as 4-Isothiocyanatophthalhydrazide and the systematic name about this chemical is 6-isothiocyanato-2,3-dihydrophthalazine-1,4-dione. The molecular formula about this chemical is C₉H₅N₃O₂S and the molecular weight is 219.22. It belongs to the following product categories which include Sothiocyanate; Analytical Chemistry; Chemiluminescence; Chemiluminescence Detection (HPLC Labeling Reagents); HPLC Labeling Reagents; Luminols (Chemiluminescence) and so on.

Physical properties about 1(2H)-Phthalazinone,4-hydroxy-6-isothiocyanato- are: (1)ACD/LogP: 1.82; (2)ACD/LogD (pH 5.5): 1.816; (3)ACD/LogD (pH 7.4): 1.814; (4)ACD/BCF (pH 5.5): 14.133; (5)ACD/BCF (pH 7.4): 14.059; (6)ACD/KOC (pH 5.5): 231.715; (7)ACD/KOC (pH 7.4): 230.504; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 102.65 Å²; (12)Index of Refraction: 1.767; (13)Molar Refractivity: 57.114 cm³; (14)Molar Volume: 137.857 cm³; (15)Polarizability: 22.642x10^-24cm³; (16)Surface Tension: 65.151 dyne/cm; (17)Density: 1.59 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2c(cc1N=C=S)c(=O)[nH][nH]c2=O
(2)Std. InChI: InChI=1S/C9H5N3O2S/c13-8-6-2-1-5(10-4-15)3-7(6)9(14)12-11-8/h1-3H,(H,11,13)(H,12,14)
(3)Std. InChIKey: VRQLFLNVVWYSTJ-UHFFFAOYSA-N