4-Amino-1,3-benzenedisulfonic acid

HCID 67304

Notes Reactions

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Basic information

CAS: 137-51-9
Standard SMILES: Nc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O
InChIKey: IMUUNYPYNWXUBO-UHFFFAOYSA-N
Molecular formula: C6H7NO6S2
Average molar mass: 253.3 g/mol
Monoisotopic mass: 252.97147894

Names & identifiers

Preferred name: 4-Amino-1,3-benzenedisulfonic acid
IUPAC: 4-aminobenzene-1,3-disulfonic acid
English name: 4-Amino-1,3-benzenedisulfonic acid
Molecular formula: C6H7NO6S2
Molecular weight: 253.25

Names & synonyms

137-51-9Aniline-2,4-disulfonic acid4-Amino-1,3-benzenedisulfonic acid1,3-Benzenedisulfonic acid, 4-amino-OBE9XQ0O96EINECS 205-299-32-aminobenzene-1,5-disulfonic acid4-Aminobenzene-1,3-disulphonic acid6-AMINO-1,3-BENZENEDISULFONIC ACIDDTXSID4059675EC 205-299-34-AMINO-M-BENZENEDISULFONIC ACID

Show more names

ANILINE-2,4-DISULPHONIC ACID4-Amino-m-benzenedisulfonicacid4-amino-3-benzenedisulfonicacid4-Aminobenzene-1,3-disulfonicaci3-Benzenedisulfonicacid,4-amino-14-azanylbenzene-1,3-disulfonic acid

1-AMINO-2,4-BENZENEDISULFONIC ACIDRefChem:517401DTXCID60343984-aminobenzene-1,3-disulfonic acidMFCD00035903UNII-OBE9XQ0O96SCHEMBL1536461-Aminobenzol-2,4-disulfosaure

Database identifiers

CAS: 137-51-9
PubChem CID: 67304
DTXSID: DTXSID4059675
UNII: OBE9XQ0O96
EC Number: 205-299-3
Nikkaji: J79.457K

Properties

Computed structural properties

XLogP: -1.6
Topological polar surface area: 152 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 7
Rotatable bonds: 2
Heavy atoms: 15
Formal charge: 0
Complexity: 416

Physicochemical properties

Melting point: 259 °C · >259°C (dec.)
Boiling point: 497.45 ℃[at · 497.45℃[at 101 325 Pa]
Density: 1.844 · 1.844±0.06 g/cm3(Predicted)
vapor pressure: 0 Pa · 0Pa at 25℃
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
solubility: Aqueous Acid (Slightly), DMSO (Slightly), Methanol (Slightly), Water (Slightly)
pka: -0.93 · -0.93±0.48(Predicted)
form: Solid
color: White to Grey
Water Solubility: 4.3 g/L · 4.3g/L at 21℃
Stability: Hygroscopic
InChI: InChI=1S/C6H7NO6S2/c7-5-2-1-4(14(8,9)10)3-6(5)15(11,12)13/h1-3H,7H2,(H,8,9,10)(H,11,12,13)
InChIKey: IMUUNYPYNWXUBO-UHFFFAOYSA-N
SMILES: C1(S(O)(=O)=O)=CC=C(N)C(S(O)(=O)=O)=C1
LogP: -0.959 at · -0.959 at 21℃
CAS DataBase Reference: 137 · 137-51-9(CAS DataBase Reference)
FDA UNII: 9 XQ0O96 · OBE9XQ0O96
EPA Substance Registry System: 1 · 1,3-Benzenedisulfonic acid, 4-amino- (137-51-9)
Symbol(GHS): 5 · GHS05,GHS07
Signal word: Danger
Hazard statements: 302 · H302-H314
Precautionary statements: 261 · P261-P280-P305+P351+P338-P310
TSCA: TSCA listed
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H318 (71.7%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, P305+P354+P338, P317, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 145 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 11-01-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/12587

Hazard Classes and CategoriesEye Dam. 1 (71.7%)

Safety data

tsca: TSCA listed
Signal word: Danger
Symbol(GHS): GHS05,GHS07
Hazard statements: H302-H314
REACH Registrations: Active
Precautionary statements: P261-P280-P305+P351+P338-P310

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,3-Benzenedisulfonic acid, 4-amino-: ACTIVE

Applications

Uses4-Amino-1,3-benzenedisulfonic Acid is used as a reagent in the synthesis of arylazopyridoxal phosphate and phosphonate derivatives as P2 receptor antagonists.