2-amino-5-methylbenzene-1-sulfonic acid

• ChemBase ID: 80094
• Molecular Formular: C7H9NO3S
• Molecular Mass: 187.21626
• Monoisotopic Mass: 187.03031415
• SMILES: S(=O)(=O)(c1cc(ccc1N)C)O
• Canonical SMILES: Cc1ccc(c(c1)S(=O)(=O)O)N
• InChI: InChI=1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
• InChIKey: LTPSRQRIPCVMKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: 2-amino-5-methylbenzenesulfonic acid
• Synonyms: 2-amino-5-methylbenzene-1-sulphonic acid; 2-Amino-5-methylbenzenesulfonic acid; 4-Methylaniline-2-sulfonic acid; 4-Aminotoluene-3-sulfonic acid; 4-AMINOTOLUENE-3-SULFONIC ACID; 2-amino-5-methylbenzene-1-sulfonic acid; 2-Amino-5-methylbenzenesulfonic acid; 4-Aminotoluene-3-sulfonic acid; p-Toluidine-3-sulfonic acid; 2-Amino-5-methylbenzenesulfonic acid; 2-氨基-5-甲基苯磺酸; 4-甲基苯胺-2-磺酸; 4-氨基甲苯-3-磺酸; 2-氨基-5-甲基苯磺酸

Database IDs

• CAS Number: 88-44-8
• EC Number: 201-831-3
• MDL Number: MFCD00007908
• Beilstein Number: 2211509
• PubChem SID: 162067214; 24853086
• PubChem CID: 6934

CALCULATED PROPERTIES

• Acid pKa: -3.5163965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4453098
• LogD (pH = 7.4): -1.5364537
• Log P: 0.61637276
• Molar Refractivity: 46.4221 cm^3
• Polarizability: 17.872822 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.373

Safety Information

• RTECS: XT6320000
• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 2585; UN3261
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 34; 36
• Safety Statements: 20-26-36/37/39-45; 26
• TSCA Listed: 是
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2585 8/PG 3

Product Information

• Purity: 95%; 95+%; 99%
• Linear Formula: H2NC6H3(CH3)SO3H

DETAILS

MP Biomedicals - 05213155

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 218766

Packaging
250 g in glass bottle
Legal Information
DuPont product