CAS 118-88-7 5-Amino-2-methylbenzenesulfonic acid (HCID 67054)

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Basic information

CAS: 118-88-7
Standard SMILES: Cc1ccc(N)cc1S(=O)(=O)O
InChIKey: BRKFTWHPLMMNHF-UHFFFAOYSA-N
Molecular formula: C7H9NO3S
Average molar mass: 187.22 g/mol
Monoisotopic mass: 187.03031415

Names & identifiers

Preferred name: 5-Amino-2-methylbenzenesulfonic acid
IUPAC: 5-amino-2-methylbenzenesulfonic acid
English name: 5-Amino-2-methylbenzenesulfonic acid
Molecular formula: C7H9NO3S
Molecular weight: 187.22

Names & synonyms

5-Amino-2-methylbenzenesulfonic acid118-88-74-Amino-2-sulfotoluene5-Amino-o-toluenesulfonic acid4-Methyl-3-sulfoanilinep-Toluidine-o-sulfonic acid3-Amino-6-methylbenzenesulfonic acidBenzenesulfonic acid, 5-amino-2-methyl-DTXSID0044523NSC-5586NSC-22958DTXCID8024523

Show more names

Pazopanib Impurity 724-Aminotoluol-2-sulfonsurep-Toluidine-3-sulfonic acidp-Methylaniline-3-sulfonicacP-TOLUIDINE-O-SULPHONIC ACIDparaToluidine-o-Sulfonic Acid4-AMINOTOLUENE-2-SULFONIC ACID

G90628U043RefChem:1019394-toluidine-3-sulfo acid204-282-85-amino-2-methylbenzene-1-sulfonic acid4-Aminotoluene-2-sulphonic acidMFCD00007911o-Toluenesulfonic acid, 5-amino-

Database identifiers

CAS: 118-88-7
PubChem CID: 67054
DTXSID: DTXSID0044523
ChEMBL: CHEMBL3185619
UNII: G90628U043
EC Number: 204-282-8
Nikkaji: J79.451A

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 88.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 244

Experimental & physicochemical properties

Collision Cross Section137.7 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID0044523]

Physicochemical properties

Melting point: 200 °C · 200°C
Boiling point: 500 °C · 500°C (rough estimate)
Density: 1.3553 · 1.3553 (rough estimate)
refractive index: 1.61 · 1.6100 (estimate)
storage temp.: -20 °C · -20°C Freezer, Under inert atmosphere
solubility: Aqueous Acid (Slightly, Heated, Sonicated), Aqueous Base (Slightly, Sonicated)
pka: -1.11 · -1.11±0.42(Predicted)
form: Solid
color: Off-White to Pale Yellow
Sensitive: Hygroscopic
InChI: InChI=1S/C7H9NO3S/c1-5-2-3-6(8)4-7(5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (85.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P321, P337+P317, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

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

Status: Cease Manufacture Update: 09-01-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/12327

Hazard Classes and CategoriesSkin Corr. 1B (85.7%)

Safety data

tsca: TSCA listed
ridadr: 2585
risk_code: 20/21/22-34
Signal word: Warning
Symbol(GHS): GHS05
safety_code: 26-36/37/39
hazard_class: 8
packing_group: III
Hazard statements: H314-H318
REACH Registrations: Inactive
Precautionary statements: P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P405-P501a