1-[(2-aminoethyl)sulfanyl]-4-bromobenzene hydrochloride

• ChemBase ID: 233725
• Molecular Formular: C8H11BrClNS
• Molecular Mass: 268.60164
• Monoisotopic Mass: 266.94841004
• SMILES: c1(SCCN)ccc(Br)cc1.Cl
• Canonical SMILES: NCCSc1ccc(cc1)Br.Cl
• InChI: InChI=1S/C8H10BrNS.ClH/c9-7-1-3-8(4-2-7)11-6-5-10;/h1-4H,5-6,10H2;1H
• InChIKey: GJWVNAHQQBPDJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminoethyl)sulfanyl]-4-bromobenzene hydrochloride
• IUPAC Traditional name: 1-[(2-aminoethyl)sulfanyl]-4-bromobenzene hydrochloride
• Synonyms: 2-[(4-bromophenyl)thio]ethanamine hydrochloride

Database IDs

• CAS Number: 69326-62-1
• MDL Number: MFCD08447148
• PubChem SID: 164289635
• PubChem CID: 17480033

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.6754624
• LogD (pH = 7.4): 0.25474963
• Log P: 2.3135464
• Molar Refractivity: 54.5927 cm^3
• Polarizability: 21.302881 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 2.662

Product Information

• Purity: 95%
• Salt Data: HCl