sodium 8-aminonaphthalene-2-sulphonate
- Iupac Name：sodium;8-aminonaphthalene-2-sulfonate
- CAS No.: 6322-37-8
- Molecular Weight：245.23019
- Modify Date.: 2022-11-11 06:40
1. Names and Identifiers
- 1.1 Name
- sodium 8-aminonaphthalene-2-sulphonate
- 1.2 Synonyms
1,7-CLEVE''S ACID SODIUM SALT 2-Naphthalenesulfonic acid, 8-amino-, monosodium salt 2-Naphthalenesulfonic acid, 8-amino-, sodium salt (1:1) Sodium 1-aminonaphthalene-7-sulfonate Sodium 1-naphthylamine-7-sulfonate Sodium 8-amino-2-naphthalenesulfonate
- 1.3 CAS No.
- 6322-37-8
- 1.4 CID
- 23666733
- 1.5 EINECS(EC#)
- 228-679-0
- 1.6 Molecular Formula
- C10H8NNaO3S (isomer)
- 1.7 Inchi
- InChI=1S/C10H9NO3S.Na/c11-10-3-1-2-7-4-5-8(6-9(7)10)15(12,13)14;/h1-6H,11H2,(H,12,13,14);/q;+1/p-1
- 1.8 InChIkey
- GJYIHWVYSDKING-UHFFFAOYSA-M
- 1.9 Canonical Smiles
- C1=CC2=C(C=C(C=C2)S(=O)(=O)[O-])C(=C1)N.[Na+]
- 1.10 Isomers Smiles
- C1=CC2=C(C=C(C=C2)S(=O)(=O)[O-])C(=C1)N.[Na+]
2. Properties
- 2.1 Density
- 1.502
- 2.1 Boiling point
- °Cat760mmHg
- 2.1 Flash Point
- °C
- 2.1 Precise Quality
- 245.01200
- 2.1 PSA
- 91.60000
- 2.1 logP
- 2.98810
3. Computational chemical data
- Molecular Weight: 245.23019g/mol
- Molecular Formula: C10H8NNaO3S
- Compound Is Canonicalized: True
- XLogP3-AA: null
- Exact Mass: 245.01225857
- Monoisotopic Mass: 245.01225857
- Complexity: 327
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Topological Polar Surface Area: 91.6
- Heavy Atom Count: 16
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 2
- CACTVS Substructure Key Fingerprint: AAADccByMCBAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAHAQQAAAADAiBWAAwwcBAAAKAAiRCQHDCAEAgAgAIiBgAZIgIICKAkZGAIABgkAAIyAcQgIAOkAAAwAASAAAgAAGAACQAAAAAAAAAAA==
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