Basic information
- CAS
131-27-1- Standard SMILES
Nc1cc(S(=O)(=O)O)c2cccc(S(=O)(=O)O)c2c1- InChIKey
MTJGVAJYTOXFJH-UHFFFAOYSA-N- Molecular formula
- C10H9NO6S2
- Average molar mass
- 303.3 g/mol
- Monoisotopic mass
- 302.98712901
Names & identifiers
- Preferred name
- 3-Amino-1,5-naphthalenedisulfonic acid
- IUPAC
- 3-aminonaphthalene-1,5-disulfonic acid
- English name
- 2-Amino-4,8-naphthalenedisulfonic acid
- Molecular formula
- C10H9NO6S2
- Molecular weight
- 303.31
Names & synonyms
131-27-12-Amino-4,8-naphthalenedisulfonic acid2-Naphthylamine-4,8-disulfonic acidAcid IV1,5-Naphthalenedisulfonic acid, 3-amino-3-Amino-1,5-naphthalenedisulfonic acidKyselina C [Czech]3-Aminonaphthalene-1,5-disulphonic acidKyselina C4,8-Disulfo-2-naphthalamine7-Amino-1,5-naphthalenedisulfonic acidbeta-Naphthylaminedisulfonic acid
Show more names
C ACIDAMINO C ACID3-aminonaphthalene-1,5-disulfonic acidacidivkyselinacCASSELLA ACIDJACS-131-27-12-Amino-4,8-naphthal
NSC 7558EINECS 205-020-5X5M28DHP3K4,8-Disulfo-2-naphthylamineKyselina 2-naftylamin-4,8-disulfonovabeta-Naphthylamine-4,8-disulfonic acidBRN 3104699NSC-7558
Database identifiers
- CAS
131-27-1- PubChem CID
- 8563
- DTXSID
DTXSID5059616
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 152 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 531
Experimental & physicochemical properties
Physical DescriptionDry Powder
Physicochemical properties
- Boiling point
- 205.8 °C · 205.8°C (rough estimate)
- Density
- 1.6329 · 1.6329 (rough estimate)
- refractive index
- 1.733 · 1.7330 (estimate)
- storage temp.
- 2 · 2-8°C
- pka
- -1.16 · -1.16±0.40(Predicted)
- InChI
- InChI=1S/C10H9NO6S2/c11-6-4-8-7(10(5-6)19(15,16)17)2-1-3-9(8)18(12,13)14/h1-5H,11H2,(H,12,13,14)(H,15,16,17)
- InChIKey
- MTJGVAJYTOXFJH-UHFFFAOYSA-N
- SMILES
- C1(S(O)(=O)=O)=C2C(C(S(O)(=O)=O)=CC=C2)=CC(N)=C1
- CAS DataBase Reference
- 131 · 131-27-1(CAS DataBase Reference)
- FDA UNII
- 5 M28DHP3K · X5M28DHP3K
- EPA Substance Registry System
- 1 · 1,5-Naphthalenedisulfonic acid, 3-amino- (131-27-1)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 18.2% (2 of 11) of reports.
Warning
H319 (81.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 11 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 1,5-Naphthalenedisulfonic acid, 3-amino-
1,5-Naphthalenedisulfonic acid, 3-amino- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,5-Naphthalenedisulfonic acid, 3-amino- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 06-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/17115
Hazard Classes and CategoriesEye Irrit. 2 (81.8%)
Safety data
- tsca
- TSCA listed
- Toxicity
- rat,LD50,oral,11400mg/kg (11400mg/kg),"Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 1058, 1986.
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Hazard statements
- H302-H315-H319-H335
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 11,463 lb
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesIntermediate
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
1,5-Naphthalenedisulfonic acid, 3-amino-: ACTIVE
Applications
Uses2-Amino-4,8-naphthalenedisulfonic Acid is used in green preparation method of direct blended blue D 3GL.
UsesCassella acid is an important diazo component for yellow direct and reactive dyes.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
5 records
Compound notes
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