[4-(thiophen-3-yl)phenyl]methanamine

• ChemBase ID: 92550
• Molecular Formular: C11H11NS
• Molecular Mass: 189.27674
• Monoisotopic Mass: 189.06122036
• SMILES: s1ccc(c1)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)c1cscc1
• InChI: InChI=1S/C11H11NS/c12-7-9-1-3-10(4-2-9)11-5-6-13-8-11/h1-6,8H,7,12H2
• InChIKey: QTXFTOUAVPVJMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(thiophen-3-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(thiophen-3-yl)phenyl]methanamine
• Synonyms: (4-thien-3-ylphenyl)methylamine; 4-(Thien-3-yl)benzylamine; 3-[4-(Aminomethyl)phenyl]thiophene; [4-(Thien-3-yl)phenyl]methylamine 97%

Database IDs

• CAS Number: 876317-18-9
• MDL Number: MFCD08271959
• PubChem SID: 162079248
• PubChem CID: 18525830

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.4589303
• LogD (pH = 7.4): 0.4981101
• Log P: 2.5266817
• Molar Refractivity: 56.7734 cm^3
• Polarizability: 23.365046 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116-117°C

Safety Information

• Storage Warning: Corrosive/Harmful/Air Sensitive/Keep Cold/Store under Argon

Product Information

• Purity: 97%