4-{[(4-bromophenyl)sulfanyl]methyl}aniline

• ChemBase ID: 42823
• Molecular Formular: C13H12BrNS
• Molecular Mass: 294.21008
• Monoisotopic Mass: 292.98738239
• SMILES: S(c1ccc(Br)cc1)Cc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)CSc1ccc(cc1)Br
• InChI: InChI=1S/C13H12BrNS/c14-11-3-7-13(8-4-11)16-9-10-1-5-12(15)6-2-10/h1-8H,9,15H2
• InChIKey: ZHTRZAKXBXBRIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(4-bromophenyl)sulfanyl]methyl}aniline
• IUPAC Traditional name: 4-{[(4-bromophenyl)sulfanyl]methyl}aniline
• Synonyms: 4-{[(4-Bromophenyl)sulfanyl]methyl}aniline

Database IDs

• CAS Number: 54306-14-8
• MDL Number: MFCD11642554
• PubChem SID: 162047586
• PubChem CID: 43345342

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.137809
• LogD (pH = 7.4): 4.1616716
• Log P: 4.161985
• Molar Refractivity: 75.8019 cm^3
• Polarizability: 28.62208 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106 °C; 104-106°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%