3-amino-4-[(4-chlorophenyl)sulfanyl]benzonitrile

• ChemBase ID: 40019
• Molecular Formular: C13H9ClN2S
• Molecular Mass: 260.74196
• Monoisotopic Mass: 260.01749698
• SMILES: c1(Sc2ccc(Cl)cc2)c(cc(cc1)C#N)N
• Canonical SMILES: N#Cc1ccc(c(c1)N)Sc1ccc(cc1)Cl
• InChI: InChI=1S/C13H9ClN2S/c14-10-2-4-11(5-3-10)17-13-6-1-9(8-15)7-12(13)16/h1-7H,16H2
• InChIKey: YMANFQMMJMRHMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-[(4-chlorophenyl)sulfanyl]benzonitrile
• IUPAC Traditional name: 3-amino-4-[(4-chlorophenyl)sulfanyl]benzonitrile
• Synonyms: 3-Amino-4-[(4-chlorophenyl)sulfanyl]-benzenecarbonitrile; 3-amino-4-[(4-chlorophenyl)sulfanyl]benzenecarbonitrile

Database IDs

• CAS Number: 303147-30-0
• MDL Number: MFCD00793340
• PubChem SID: 162044782
• PubChem CID: 2767407

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7931576
• LogD (pH = 7.4): 3.7932096
• Log P: 3.7932103
• Molar Refractivity: 73.9689 cm^3
• Polarizability: 27.787285 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94 °C; 92-94°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%