1-[(2-aminoethyl)sulfanyl]-4-chlorobenzene

• ChemBase ID: 34276
• Molecular Formular: C8H10ClNS
• Molecular Mass: 187.6897
• Monoisotopic Mass: 187.02224801
• SMILES: S(c1ccc(cc1)Cl)CCN
• Canonical SMILES: NCCSc1ccc(cc1)Cl
• InChI: InChI=1S/C8H10ClNS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,5-6,10H2
• InChIKey: DRRBWTYKNMYIMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminoethyl)sulfanyl]-4-chlorobenzene
• IUPAC Traditional name: 1-[(2-aminoethyl)sulfanyl]-4-chlorobenzene
• Synonyms: 2-[(4-Chlorophenyl)thio]ethanamine

Database IDs

• CAS Number: 36155-35-8
• MDL Number: MFCD00215613
• PubChem SID: 160997583
• PubChem CID: 2794194

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.84018606
• LogD (pH = 7.4): 0.08989782
• Log P: 2.1488383
• Molar Refractivity: 51.7747 cm^3
• Polarizability: 20.439436 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.512

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%