6-Amino-1,3-naphthalenedisulfonic acid

HCID 8356CAS 118-33-2

Substructure search Find similar structures

Basic information

Standard SMILES: Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)cc2c1
InChIKey: KZCSUEYBKAPKNH-UHFFFAOYSA-N
Molecular formula: C10H9NO6S2
Average molar mass: 303.3 g/mol
Monoisotopic mass: 302.98712901

Names & identifiers

Preferred name: 6-Amino-1,3-naphthalenedisulfonic acid
IUPAC: 6-aminonaphthalene-1,3-disulfonic acid
English name: 2-Naphthylamine-5,7-disulfonic acid
Molecular formula: C10H9NO6S2
Molecular weight: 303.31

Names & synonyms

118-33-26-Amino-1,3-naphthalenedisulfonic acid1,3-Naphthalenedisulfonic acid, 6-amino-6-Aminonaphthalene-1,3-disulphonic acidVP7LWM9S94NSC-4157DTXSID80594714-14-00-02811 (Beilstein Handbook Reference)6-AMINO-3-SULFONAPHTHALENE-1-SULFONIC ACIDRefChem:104161DTXCID80334316-aminonaphthalene-1,3-disulfonic acid

Show more names

amino-iacidAMINO J-ACIDkyselinaamino-i2-Naphthylamin-5,7-disulfonsure2-naftylamin-5,7-disulfonansodny6-amino-1,3-naphthalenedisulfonic2-Naphthylamine-5,7-disulfonicaci6-amino-3-naphthalenedisulfonicacid2-Naphthylamine-5,7-disulfonicaacid

2-Aminonaphthalene-5,7-disulfonic acid2-NAPHTHYLAMINE-5,7-DISULFONIC ACIDKyselina amino-IAmino-I acidAmino-J acidAmino-J-acidMFCD000215132-Naftylamin-5,7-disulfonan sodny

Database identifiers

CAS: 118-33-2
PubChem CID: 8356
DTXSID: DTXSID8059471
UNII: VP7LWM9S94
EC Number: 204-246-1
Nikkaji: J90.818E

Properties

Computed structural properties

XLogP: 0
Topological polar surface area: 152 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 2
Heavy atoms: 19
Formal charge: 0
Complexity: 531

Physicochemical properties

Boiling point: 568.34 ℃[at · 568.34℃[at 101 325 Pa]
Density: 1.769 · 1.769±0.06 g/cm3(Predicted)
vapor pressure: 0 Pa · 0Pa at 25℃
storage temp.: 2 · 2-8°C, protect from light
pka: -0.91 · -0.91±0.40(Predicted)
Appearance: Brown to breen Solid
Water Solubility: 229 g/L · 229g/L at 15℃
InChI: InChI=1S/C10H9NO6S2/c11-7-1-2-9-6(3-7)4-8(18(12,13)14)5-10(9)19(15,16)17/h1-5H,11H2,(H,12,13,14)(H,15,16,17)
InChIKey: KZCSUEYBKAPKNH-UHFFFAOYSA-N
SMILES: C1(S(O)(=O)=O)=C2C(C=C(N)C=C2)=CC(S(O)(=O)=O)=C1
LogP: -1.85 · -1.85
CAS DataBase Reference: 118 · 118-33-2(CAS DataBase Reference)
FDA UNII: 7 LWM9S94 · VP7LWM9S94
EPA Substance Registry System: 1 · 1,3-Naphthalenedisulfonic acid, 6-amino- (118-33-2)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
RIDADR: 1759 · 1759
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III
Toxicity: 50 · rat,LD50,oral,2gm/kg (2000mg/kg),"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1059, 1986.
REACH Registrations: Inactive

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 2 items

Status: Cease Manufacture Update: 04-08-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/20054

6-amino-1,3-naphthalenedisulfonic acid: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

tsca: TSCA listed
ridadr: 1759
Toxicity: rat,LD50,oral,2gm/kg (2000mg/kg),"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1059, 1986.
Signal word: Warning
Symbol(GHS): GHS07
hazard_class: 8
packing_group: III
Hazard statements: H302-H315-H319-H335
REACH Registrations: Inactive
Precautionary statements: P261-P280-P301+P312-P302+P352-P305+P351+P338