5-amino-2-chlorobenzene-1-sulfonic acid

• ChemBase ID: 88268
• Molecular Formular: C6H6ClNO3S
• Molecular Mass: 207.63474
• Monoisotopic Mass: 206.97569174
• SMILES: S(=O)(=O)(c1c(ccc(c1)N)Cl)O
• Canonical SMILES: Nc1ccc(c(c1)S(=O)(=O)O)Cl
• InChI: InChI=1S/C6H6ClNO3S/c7-5-2-1-4(8)3-6(5)12(9,10)11/h1-3H,8H2,(H,9,10,11)
• InChIKey: VPXCXBHLKDPWQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-chlorobenzene-1-sulfonic acid
• IUPAC Traditional name: 5-amino-2-chlorobenzenesulfonic acid
• Synonyms: 3-AMINO-6-CHLOROBENZENESULFONIC ACID TECHNICAL GRADE; 4-Chloroaniline-3-sulphonic acid; PCMA; 5-Amino-2-chlorobenzenesulphonic acid 98%; 5-amino-2-chlorobenzene-1-sulfonic acid

Database IDs

• CAS Number: 88-43-7
• MDL Number: MFCD00025296
• PubChem SID: 162075247
• PubChem CID: 6933

CALCULATED PROPERTIES

• Acid pKa: -3.9035509
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3592346
• LogD (pH = 7.4): -1.4459009
• Log P: 0.70702183
• Molar Refractivity: 46.1857 cm^3
• Polarizability: 18.099752 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.879

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%
• Grade: TECHNICAL

DETAILS

MP Biomedicals - 05201477

MP Biomedicals Rare Chemical collection