2-amino-5-bromobenzene-1-thiol

• ChemBase ID: 816223
• Molecular Formular: C6H6BrNS
• Molecular Mass: 204.08754
• Monoisotopic Mass: 202.9404322
• SMILES: c1(c(ccc(c1)Br)N)S
• Canonical SMILES: Brc1ccc(c(c1)S)N
• InChI: InChI=1S/C6H6BrNS/c7-4-1-2-5(8)6(9)3-4/h1-3,9H,8H2
• InChIKey: LDGHLZFFKMEAOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-bromobenzene-1-thiol
• IUPAC Traditional name: 2-amino-5-bromobenzenethiol
• Synonyms: 2-AMINO-5-BROMOBENZENETHIOL

Database IDs

• CAS Number: 23451-95-8

CALCULATED PROPERTIES

• Acid pKa: 5.7148623
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.9226359
• LogD (pH = 7.4): 0.80929005
• Log P: 2.0264266
• Molar Refractivity: 46.391 cm^3
• Polarizability: 17.303156 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%