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

• ChemBase ID: 54851
• Molecular Formular: C8H10BrNS
• Molecular Mass: 232.1407
• Monoisotopic Mass: 230.97173233
• SMILES: c1(SCCN)ccc(Br)cc1
• Canonical SMILES: NCCSc1ccc(cc1)Br
• InChI: InChI=1S/C8H10BrNS/c9-7-1-3-8(4-2-7)11-6-5-10/h1-4H,5-6,10H2
• InChIKey: ZVFKJMXTWOTCSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminoethyl)sulfanyl]-4-bromobenzene
• IUPAC Traditional name: 1-[(2-aminoethyl)sulfanyl]-4-bromobenzene
• Synonyms: 1-[(2-Aminoethyl)sulfanyl]-4-bromobenzene

Database IDs

• CAS Number: 69326-62-1
• MDL Number: MFCD05262934
• PubChem SID: 162059614
• PubChem CID: 420615

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: LMS °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%