4-bromo-N-(thiophen-2-ylmethyl)aniline

• ChemBase ID: 260456
• Molecular Formular: C11H10BrNS
• Molecular Mass: 268.1728
• Monoisotopic Mass: 266.97173233
• SMILES: s1c(ccc1)CNc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)NCc1cccs1
• InChI: InChI=1S/C11H10BrNS/c12-9-3-5-10(6-4-9)13-8-11-2-1-7-14-11/h1-7,13H,8H2
• InChIKey: NYCGNOALCHEVCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(thiophen-2-ylmethyl)aniline
• IUPAC Traditional name: 4-bromo-N-(thiophen-2-ylmethyl)aniline
• Synonyms: 4-bromo-N-(thiophen-2-ylmethyl)aniline

Database IDs

• MDL Number: MFCD04035151
• PubChem SID: 164316366
• PubChem CID: 961585

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.848558
• LogD (pH = 7.4): 3.8520858
• Log P: 3.8521311
• Molar Refractivity: 65.3771 cm^3
• Polarizability: 24.306402 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 3.9

Product Information

• Purity: 95%