2-bromo-5-(ethanesulfonyl)aniline

• ChemBase ID: 22053
• Molecular Formular: C8H10BrNO2S
• Molecular Mass: 264.1395
• Monoisotopic Mass: 262.96156157
• SMILES: c1c(cc(c(c1)Br)N)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)N)Br
• InChI: InChI=1S/C8H10BrNO2S/c1-2-13(11,12)6-3-4-7(9)8(10)5-6/h3-5H,2,10H2,1H3
• InChIKey: AOINGNOVTNXNIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(ethanesulfonyl)aniline
• IUPAC Traditional name: 2-bromo-5-(ethanesulfonyl)aniline
• Synonyms: 2-Bromo-5-(ethylsulphonyl)aniline; 2-Bromo-5-(ethylsulfonyl)aniline

Database IDs

• MDL Number: MFCD08692446
• PubChem SID: 160985360
• PubChem CID: 26597401

CALCULATED PROPERTIES

• Acid pKa: 19.897547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2623475
• LogD (pH = 7.4): 1.2623779
• Log P: 1.2623782
• Molar Refractivity: 57.0504 cm^3
• Polarizability: 22.196335 Å^3
• Polar Surface Area: 60.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-105°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false