2-Amino-5-methylbenzenesulfonic acid

HCID 6934CAS 88-44-8
Substructure searchFind similar structures

Basic information

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 properties

XLogP
0.9
Topological polar surface area
88.8 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
4
Rotatable bonds
1
Heavy atoms
12

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

Safety & regulation

GHS classification

GHS Classification · 5 items

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 · 3 items

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

Chemistry & industry

Uses & manufacturing

U.S. Production2023: 1,000,000 - <2,500,000 lb
Consumer UsesPigment
Industry UsesPigment
General Manufacturing Information · 2 items

Synthetic Dye and Pigment Manufacturing

Benzenesulfonic acid, 2-amino-5-methyl-: ACTIVE

Applications · 3 items

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

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]

Related reactions

9 records
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Linked notes

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