(2,5-dichlorothiophen-3-yl)methanamine hydrochloride

• ChemBase ID: 246413
• Molecular Formular: C5H6Cl3NS
• Molecular Mass: 218.53184
• Monoisotopic Mass: 216.92865324
• SMILES: c1(c(cc(s1)Cl)CN)Cl.Cl
• Canonical SMILES: NCc1cc(sc1Cl)Cl.Cl
• InChI: InChI=1S/C5H5Cl2NS.ClH/c6-4-1-3(2-8)5(7)9-4;/h1H,2,8H2;1H
• InChIKey: JSRCERUVZGQZEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,5-dichlorothiophen-3-yl)methanamine hydrochloride
• IUPAC Traditional name: (2,5-dichlorothiophen-3-yl)methanamine hydrochloride
• Synonyms: (2,5-dichlorothiophen-3-yl)methanamine hydrochloride

Database IDs

• MDL Number: MFCD23144301
• PubChem SID: 164302323
• PubChem CID: 71757986

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.41215435
• LogD (pH = 7.4): 1.0486523
• Log P: 2.4195375
• Molar Refractivity: 39.5666 cm^3
• Polarizability: 16.290401 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 2.223

Product Information

• Purity: 95%