[3-(thiophen-2-yl)phenyl]methanamine

• ChemBase ID: 92589
• Molecular Formular: C11H11NS
• Molecular Mass: 189.27674
• Monoisotopic Mass: 189.06122036
• SMILES: s1cccc1c1cccc(c1)CN
• Canonical SMILES: NCc1cccc(c1)c1cccs1
• InChI: InChI=1S/C11H11NS/c12-8-9-3-1-4-10(7-9)11-5-2-6-13-11/h1-7H,8,12H2
• InChIKey: PZXHYHVAVDOMOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(thiophen-2-yl)phenyl]methanamine
• IUPAC Traditional name: [3-(thiophen-2-yl)phenyl]methanamine
• Synonyms: (3-thien-2-ylphenyl)methylamine; (3-Thien-2-ylphenyl)methylamine; 3-(Thien-2-yl)benzylamine 97%

Database IDs

• CAS Number: 859850-86-5
• MDL Number: MFCD08435868
• PubChem SID: 162079287
• PubChem CID: 18525771

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.45481715
• LogD (pH = 7.4): 0.5548093
• Log P: 2.5233877
• Molar Refractivity: 56.5575 cm^3
• Polarizability: 23.371746 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%