(5-chlorothiophen-2-yl)methanamine hydrochloride

• ChemBase ID: 50246
• Molecular Formular: C5H7Cl2NS
• Molecular Mass: 184.08678
• Monoisotopic Mass: 182.96762559
• SMILES: s1c(ccc1CN)Cl.Cl
• Canonical SMILES: NCc1ccc(s1)Cl.Cl
• InChI: InChI=1S/C5H6ClNS.ClH/c6-5-2-1-4(3-7)8-5;/h1-2H,3,7H2;1H
• InChIKey: SIGIOUOPZWLIGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chlorothiophen-2-yl)methanamine hydrochloride
• IUPAC Traditional name: (5-chlorothiophen-2-yl)methanamine hydrochloride
• Synonyms: (5-Chloro-2-thienyl)methanamine hydrochloride; (5-chlorothien-2-yl)methylamine hydrochloride

Database IDs

• MDL Number: MFCD08234648; MFCD09971558
• PubChem SID: 162055009
• PubChem CID: 42940951

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.0158659
• LogD (pH = 7.4): 0.4914242
• Log P: 1.7819363
• Molar Refractivity: 35.386 cm^3
• Polarizability: 14.294859 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 253 - 255°C
• Hydrophobicity(logP): 1.495

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%