4-bromo-N-(thiophen-3-ylmethyl)aniline

• ChemBase ID: 260761
• Molecular Formular: C11H10BrNS
• Molecular Mass: 268.1728
• Monoisotopic Mass: 266.97173233
• SMILES: c1(cscc1)CNc1ccc(Br)cc1
• Canonical SMILES: Brc1ccc(cc1)NCc1cscc1
• InChI: InChI=1S/C11H10BrNS/c12-10-1-3-11(4-2-10)13-7-9-5-6-14-8-9/h1-6,8,13H,7H2
• InChIKey: PZPUAUJYQPZISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(thiophen-3-ylmethyl)aniline
• IUPAC Traditional name: 4-bromo-N-(thiophen-3-ylmethyl)aniline
• Synonyms: 4-bromo-N-(thiophen-3-ylmethyl)aniline

Database IDs

• MDL Number: MFCD01426998
• PubChem SID: 164316671
• PubChem CID: 28456997

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.7125072
• LogD (pH = 7.4): 3.7196004
• Log P: 3.7196918
• Molar Refractivity: 65.593 cm^3
• Polarizability: 24.303942 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44 - 46°C
• Hydrophobicity(logP): 3.9

Product Information

• Purity: 95%