2-Amino-5-methylbenzenesulfonic acid
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Basic information
- CAS
88-44-8- Standard SMILES
Cc1ccc(N)c(S(=O)(=O)O)c1- InChIKey
LTPSRQRIPCVMKQ-UHFFFAOYSA-N- Molecular formula
- C7H9NO3S
- Average molar mass
- 187.22 g/mol
- Monoisotopic mass
- 187.03031415
Names & identifiers
- Preferred name
- 2-Amino-5-methylbenzenesulfonic acid
- IUPAC
- 2-amino-5-methylbenzenesulfonic acid
- English name
- 4-Aminotoluene-3-sulfonic acid
- Molecular formula
- C7H9NO3S
- Molecular weight
- 187.22
Names & synonyms
88-44-82-Amino-5-methylbenzenesulfonic acid4-Aminotoluene-3-sulfonic acidPtmsptmsaP-TOLUIDINE-M-SULFONIC ACIDPTMSABenzenesulfonic acid, 2-amino-5-methyl-p-Toluidine-2-sulfonic Acid6-Amino-m-toluenesulfonic acidRed 4B acidm-Toluenesulfonic acid, 6-amino-4-Aminotoluene-3-sulphonic acid
Show more names
PTMS4B ACIDred4bacidCID1212310004B Acid, Puretoluidine-sulfonicacid5-Methylorthanilic acidM-TOLUENE SULPHONIC ACID
4-Methylaniline-2-sulfonic acidKyselina 4-toluidin-3-sulfonovaNSC 75446-Amino-m-toluenesulfonic acid (SO3H=1)CCRIS 2772DTXSID7026526EINECS 201-831-36-Amino-meta-toluenesulfonic acid (SO3H=1)
Database identifiers
- CAS
88-44-8- PubChem CID
- 6934
- DTXSID
DTXSID7026526- ChEMBL
CHEMBL2143677- UNII
- FF86IBK68Z
- EC Number
- 201-831-3
- Nikkaji
- J9.671G
Properties
Computed structural propertiesFilling in
- XLogP
- 0.9
- Topological polar surface area
- 88.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 244
Experimental & physicochemical properties
Physical DescriptionCBI; Dry Powder
Collision Cross Section137.9 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID7026526]
Physicochemical properties
- Melting point
- 300 °C · 300 °C
- Boiling point
- 500 °C · 500°C (rough estimate)
- Density
- 1.431 · 1.431
- refractive index
- 1.61 · 1.6100 (estimate)
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- 6 g/L · water: soluble6g/L at 20°C
- pka
- -1.35 · -1.35±0.42(Predicted)
- form
- powder to crystal
- color
- White to Light red to Green
- Water Solubility
- 32 g/L · 32g/L(19 ºC)
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 67.1% (110 of 164) of all reports.
Danger
H314 (26.2%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 164 reports by companies from 6 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzenesulfonic acid, 2-amino-5-methyl-
Benzenesulfonic acid, 2-amino-5-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenesulfonic acid, 2-amino-5-methyl- 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: 14-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/13513
Hazard Classes and CategoriesSkin Corr. 1B (26.2%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- XT6320000
- ridadr
- UN 2585 8/PG 3
- hs_code
- 29214300
- risk_code
- 45-34-36
- Signal word
- Danger
- Symbol(GHS)
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 1,000,000 - <2,500,000 lb
Consumer UsesPigment
Industry UsesPigment
General Manufacturing Information
Synthetic Dye and Pigment Manufacturing
Benzenesulfonic acid, 2-amino-5-methyl-: ACTIVE
Applications
Description4-Aminotoluene-3-sulfonic acid is produced by baking p-toluidine sulfate at 180 ℃ and 97 – 101 mbar, dissolving the product in 3 % sodium hydroxide solution, and precipitating the free acid by adding concentrated hydrochloric acid.
Uses4-Aminotoluene-3-sulfonic acid was used to investigate the enrichment of aminobenzoic acids and aminotoluenesulfonic acids using graphitized carbon black (GCB) by solid-phase extraction. It was also used in the synthesis of azobenzene derivatives.
General Description4-Aminotoluene-3-sulfonic acid acts as Schiff base ligand and forms binary and ternary complexes with Co(II), Ni(II), Cu(II) and Zn(II) ions.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
9 records
Compound notes
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