[5-(4-chlorophenyl)thiophen-2-yl]methanamine hydrochloride

• ChemBase ID: 53281
• Molecular Formular: C11H11Cl2NS
• Molecular Mass: 260.18274
• Monoisotopic Mass: 258.99892572
• SMILES: Cl.c1(ccc(s1)c1ccc(cc1)Cl)CN
• Canonical SMILES: NCc1ccc(s1)c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C11H10ClNS.ClH/c12-9-3-1-8(2-4-9)11-6-5-10(7-13)14-11;/h1-6H,7,13H2;1H
• InChIKey: OGIWIXDYSIQBDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(4-chlorophenyl)thiophen-2-yl]methanamine hydrochloride
• IUPAC Traditional name: [5-(4-chlorophenyl)thiophen-2-yl]methanamine hydrochloride
• Synonyms: 2-(Aminomethyl)-5-(4-chlorophenyl)thiophene hydrochloride; [5-(4-Chlorophenyl)thien-2-yl]methylamine hydrochloride

Database IDs

• CAS Number: 1166853-02-6
• MDL Number: MFCD02089432
• PubChem SID: 162058044
• PubChem CID: 17998859

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.38635662
• LogD (pH = 7.4): 1.7729688
• Log P: 3.2598717
• Molar Refractivity: 61.1464 cm^3
• Polarizability: 25.169798 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%