4-amino-2-bromobenzene-1-thiol

• ChemBase ID: 237265
• Molecular Formular: C6H6BrNS
• Molecular Mass: 204.08754
• Monoisotopic Mass: 202.9404322
• SMILES: c1(cc(N)ccc1S)Br
• Canonical SMILES: Nc1ccc(c(c1)Br)S
• InChI: InChI=1S/C6H6BrNS/c7-5-3-4(8)1-2-6(5)9/h1-3,9H,8H2
• InChIKey: DXZLYROLTUXSQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16085621
• PubChem SID: 164293175
• PubChem CID: 21278619

CALCULATED PROPERTIES

• Acid pKa: 5.7322903
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.9483799
• LogD (pH = 7.4): 0.8265203
• Log P: 2.039337
• Molar Refractivity: 46.391 cm^3
• Polarizability: 17.304752 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 2.493

Product Information

• Purity: 95%