N-(3-aminophenyl)methanesulfonamide

• ChemBase ID: 58915
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: c1(cccc(c1)N)NS(=O)(=O)C
• Canonical SMILES: Nc1cccc(c1)NS(=O)(=O)C
• InChI: InChI=1S/C7H10N2O2S/c1-12(10,11)9-7-4-2-3-6(8)5-7/h2-5,9H,8H2,1H3
• InChIKey: UQRRCQRFQGOHAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)methanesulfonamide
• IUPAC Traditional name: N-(3-aminophenyl)methanesulfonamide
• Synonyms: 3-N-(Methylsulfonyl)aminoaniline; 3-(Methylsulfonylamino)aniline; N-(3-Aminophenyl)methanesulfamide; N-(3-Aminophenyl)methanesulfonamide; N-(3-Aminophenyl)methanesulfonamide; N-(3-Aminophenyl)methanesulfonamide hydrochloride; 3-甲磺酰氨基苯胺; 间氨基甲磺酰苯胺

Database IDs

• CAS Number: 37045-73-1
• MDL Number: MFCD03094037; MFCD11519399
• PubChem SID: 162063678; 24879026
• PubChem CID: 2734262

CALCULATED PROPERTIES

• Acid pKa: 10.093601
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.50581425
• LogD (pH = 7.4): -0.48362347
• Log P: -0.48254097
• Molar Refractivity: 47.4416 cm^3
• Polarizability: 18.643757 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117-121 °C(lit.)
• Partition Coefficient: 0.366
• Hydrophobicity(logP): -0.276

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%
• Salt Data: HCl
• Empirical Formula (Hill Notation): C7H10N2O2S

DETAILS

Sigma Aldrich - 548278

Packaging
5, 25 g in glass bottle
Application
Reactant for:
• Preparation of biologically and pharmacologically active molecules1,2,3,4