HuagongsheHuagongshe Chemistry Print Report · For research reference only
1,3,6-Naphthalenetrisulfonic acid, 7-amino-
K-ACID · AMINO K ACID · 2-R amino acid · kyselinakochova · Amino K Acid(K Acid) · 2-NAPHTHYLAMINE-3,6,8-TRISULFONIC ACID · 6-naphthalenetrisulfonicacid,7-amino-3 · 7-Amino-1,3,6-naphthalenesulfonic Acid
Identifiers & Physical Properties
| CAS No. | 118-03-6 |
|---|---|
| Molecular formula | C10H9NO9S3 |
| Average molar mass | 383.4 g/mol |
| Monoisotopic mass | 382.94394387 g/mol |
| SMILES | Nc1cc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2cc1S(=O)(=O)O |
| InChIKey | GFPQSWFFPRQEHH-UHFFFAOYSA-N |
| PubChem CID | 8349 |
| EC No. | 204-229-9 |
| DTXSID | DTXSID4059465 |
Chemical & Physical Properties
| XLogP | -0.7 |
|---|---|
| Topological polar surface area | 214 |
| Hydrogen bond donors | 4 |
| Hydrogen bond acceptors | 10 |
| Rotatable bonds | 3 |
| Heavy atoms | 23 |
| Formal charge | 0 |
| Complexity | 756 |
| Boiling point | 702.53℃[at 101 325 Pa] |
| Density | 1.7995 (rough estimate) |
| Refractive index | 1.6800 (estimate) |
| Storage conditions | 2-8°C |
| pKa (acidity coefficient) | -1.27±0.40(Predicted) |
| Solubility | 1000g/L at 25℃ |
| InChI | InChI=1S/C10H9NO9S3/c11-8-4-7-5(2-10(8)23(18,19)20)1-6(21(12,13)14)3-9(7)22(15,16)17/h1-4H,11H2,(H,12,13,14)(H,15,16,17)(H,18,19,20) |
| InChIKey | GFPQSWFFPRQEHH-UHFFFAOYSA-N |
| SMILES | C1(S(O)(=O)=O)=C2C(C=C(S(O)(=O)=O)C(N)=C2)=CC(S(O)(=O)=O)=C1 |
| LogP (partition coefficient) | -11.96 |
| CAS DataBase Reference | 118-03-6(CAS DataBase Reference) |
| EPA Substance Registry System | 1,3,6-Naphthalenetrisulfonic acid, 7-amino- (118-03-6) |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H302-H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
| TSCA inventory status | TSCA listed |
| Toxicity | rat,LD50,oral,13gm/kg (13000mg/kg),"Prehled Prumyslove ToxikologieOrganicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1058, 1986. |
| REACH registrations | Active |
Safety & Regulations
| GHS classification | DangerH314 (50%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P203, P260, P264, P264+P265, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P318, P321, P332+P317, P337+P317, P362+P364, P363, P391, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 20 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatory information | Chemical: 1,3,6-Naphthalenetrisulfonic acid, 7-amino-Status: Active Update: 12-10-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20735 |
| Hazard Classes and Categories | Skin Corr. 1B (50%) |
| TSCA inventory status | TSCA listed |
| Toxicity | rat,LD50,oral,13gm/kg (13000mg/kg),"Prehled Prumyslove ToxikologieOrganicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1058, 1986. |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| GHS hazard statements | H302-H315-H319-H335 |
| REACH registrations | Active |
| GHS precautionary statements | P261-P305+P351+P338 |
Applications & Uses
Uses
2-Amino-3,6,8-naphthalenetrisulfonic acid is used in the manufacture of azo dyes and 2R acid.