2-amino-4-bromobenzene-1-thiol

• ChemBase ID: 258037
• Molecular Formular: C6H6BrNS
• Molecular Mass: 204.08754
• Monoisotopic Mass: 202.9404322
• SMILES: c1(cc(ccc1S)Br)N
• Canonical SMILES: Brc1ccc(c(c1)N)S
• InChI: InChI=1S/C6H6BrNS/c7-4-1-2-6(9)5(8)3-4/h1-3,9H,8H2
• InChIKey: WKEYPPZTEITNHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-bromobenzene-1-thiol
• IUPAC Traditional name: 2-amino-4-bromobenzenethiol
• Synonyms: 2-amino-4-bromobenzene-1-thiol

Database IDs

• CAS Number: 93933-49-4
• MDL Number: MFCD09909742
• PubChem SID: 164313947
• PubChem CID: 12199294

CALCULATED PROPERTIES

• Acid pKa: 5.702488
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.8725944
• LogD (pH = 7.4): 0.78457016
• Log P: 2.0062797
• Molar Refractivity: 46.391 cm^3
• Polarizability: 17.30278 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.493

Product Information

• Purity: 95%; 98%