3-amino-4-[(2,6-dichlorophenyl)sulfanyl]benzonitrile

• ChemBase ID: 40021
• Molecular Formular: C13H8Cl2N2S
• Molecular Mass: 295.18702
• Monoisotopic Mass: 293.97852463
• SMILES: S(c1c(Cl)cccc1Cl)c1c(cc(cc1)C#N)N
• Canonical SMILES: N#Cc1ccc(c(c1)N)Sc1c(Cl)cccc1Cl
• InChI: InChI=1S/C13H8Cl2N2S/c14-9-2-1-3-10(15)13(9)18-12-5-4-8(7-16)6-11(12)17/h1-6H,17H2
• InChIKey: FISQHGPGQXANAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-[(2,6-dichlorophenyl)sulfanyl]benzonitrile
• IUPAC Traditional name: 3-amino-4-[(2,6-dichlorophenyl)sulfanyl]benzonitrile
• Synonyms: 3-Amino-4-[(2,6-dichlorophenyl)sulfanyl]-benzenecarbonitrile; 3-amino-4-[(2,6-dichlorophenyl)sulfanyl]benzenecarbonitrile

Database IDs

• MDL Number: MFCD01935934
• PubChem SID: 162044784
• PubChem CID: 2763370

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3972235
• LogD (pH = 7.4): 4.3972545
• Log P: 4.397255
• Molar Refractivity: 78.7737 cm^3
• Polarizability: 29.699951 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 184 °C; 180-184°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%