3-(phenylsulfanyl)benzene-1,2-dicarbonitrile

• ChemBase ID: 137674
• Molecular Formular: C14H8N2S
• Molecular Mass: 236.29172
• Monoisotopic Mass: 236.04081927
• SMILES: c1ccc(cc1)Sc1cccc(c1C#N)C#N
• Canonical SMILES: N#Cc1c(cccc1C#N)Sc1ccccc1
• InChI: InChI=1S/C14H8N2S/c15-9-11-5-4-8-14(13(11)10-16)17-12-6-2-1-3-7-12/h1-8H
• InChIKey: CAUWFTZWRWFKAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylsulfanyl)benzene-1,2-dicarbonitrile
• IUPAC Traditional name: 3-(phenylsulfanyl)benzene-1,2-dicarbonitrile
• Synonyms: 3-(Phenylthio)-1,2-benzenedicarbonitrile; 3-(Phenylthio)phthalonitrile; 3-(Phenylthio)phthalonitrile

Database IDs

• CAS Number: 51762-68-6
• MDL Number: MFCD00187780
• PubChem SID: 162231936; 24866208
• PubChem CID: 616716

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8741877
• LogD (pH = 7.4): 3.8741877
• Log P: 3.8741877
• Molar Refractivity: 70.1853 cm^3
• Polarizability: 26.642418 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-118 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: C6H5SC6H3(CN)2