Basic information
- Name:
1,3,6-Naphthalenetrisulfonicacid, 8-amino-
- CAS No.:
117-42-0
- Molecular Structure:
- Formula:
- C10H9NO9S3
- Molecular Weight:
- 383.37476
- Synonyms:
- 1-Aminonaphthalene-3,6,8-trisulfonicacid;1-Naphthylamine-3,6,8-trisulfonic acid;3,6,8-Trisulfo-1-naphthylamine;8-Aminonaphthalene-1,3,6-trisulfonic acid;Amino-H acid;Koch acid;Koch'sacid;NSC 227195;T Acid;
- EINECS:
- 204-188-7
- Density:
- 1.974 g/cm3
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Specification
The 1,3,6-Naphthalenetrisulfonicacid, 8-amino- is an organic compound with the formula C10H9NO9S3. The IUPAC name of this chemical is 8-aminonaphthalene-1,3,6-trisulfonic acid. With the CAS registry number 117-42-0, it is also named as 1-Aminonaphthalene-3,6,8-trisulfonic acid. The product's category is Intermediates of Dyes and Pigments. Besides, it is used for production of H acid and chromotropic acid.
Physical properties about 1,3,6-Naphthalenetrisulfonicacid, 8-amino- are: (1)ACD/LogP: -2.31; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -7.8; (4)ACD/LogD (pH 7.4): -7.81; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 10; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 158.49 Å2; (13)Index of Refraction: 1.748; (14)Molar Refractivity: 78.97 cm3; (15)Molar Volume: 194.1 cm3; (16)Polarizability: 31.3×10-24cm3; (17)Surface Tension: 105.9 dyne/cm; (18)Density: 1.974 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)c1cc(cc2cc(cc(N)c12)S(=O)(=O)O)S(=O)(=O)O
(2)InChI: InChI=1/C10H9NO9S3/c11-8-3-6(21(12,13)14)1-5-2-7(22(15,16)17)4-9(10(5)8)23(18,19)20/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)
(3)InChIKey: UBDHSURDYAETAL-UHFFFAOYAA
(4)Std. InChI: InChI=1S/C10H9NO9S3/c11-8-3-6(21(12,13)14)1-5-2-7(22(15,16)17)4-9(10(5)8)23(18,19)20/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20)
(5)Std. InChIKey: UBDHSURDYAETAL-UHFFFAOYSA-N
