4-[(4-bromophenyl)sulfanyl]aniline hydrochloride

• ChemBase ID: 232160
• Molecular Formular: C12H11BrClNS
• Molecular Mass: 316.64444
• Monoisotopic Mass: 314.94841004
• SMILES: S(c1ccc(Br)cc1)c1ccc(N)cc1.Cl
• Canonical SMILES: Nc1ccc(cc1)Sc1ccc(cc1)Br.Cl
• InChI: InChI=1S/C12H10BrNS.ClH/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12;/h1-8H,14H2;1H
• InChIKey: HGQYZJGBVQGPNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-bromophenyl)sulfanyl]aniline hydrochloride
• IUPAC Traditional name: 4-[(4-bromophenyl)sulfanyl]aniline hydrochloride
• Synonyms: 4-[(4-bromophenyl)thio]aniline hydrochloride

Database IDs

• CAS Number: 37750-33-7
• MDL Number: MFCD07284281
• PubChem SID: 164288070
• PubChem CID: 16241923

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.095134
• LogD (pH = 7.4): 4.101737
• Log P: 4.101822
• Molar Refractivity: 71.0653 cm^3
• Polarizability: 26.778543 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 4.172

Product Information

• Purity: 95%
• Salt Data: HCl