4-(thiophen-2-ylmethoxy)aniline

• ChemBase ID: 257806
• Molecular Formular: C11H11NOS
• Molecular Mass: 205.27614
• Monoisotopic Mass: 205.05613498
• SMILES: s1c(ccc1)COc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)OCc1cccs1
• InChI: InChI=1S/C11H11NOS/c12-9-3-5-10(6-4-9)13-8-11-2-1-7-14-11/h1-7H,8,12H2
• InChIKey: LMGDKAKXCLDPAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiophen-2-ylmethoxy)aniline
• IUPAC Traditional name: 4-(thiophen-2-ylmethoxy)aniline
• Synonyms: 4-(2-thienylmethoxy)aniline; 4-(thien-2-ylmethoxy)aniline

Database IDs

• CAS Number: 179246-28-7
• MDL Number: MFCD08691476
• PubChem SID: 164313716
• PubChem CID: 22112882

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5164137
• LogD (pH = 7.4): 2.6224663
• Log P: 2.6240032
• Molar Refractivity: 58.7241 cm^3
• Polarizability: 22.2259 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61 - 63°C
• Hydrophobicity(logP): 2.418

Product Information

• Purity: 95%