N-[(4-chlorophenyl)methylidene]-4-methylbenzene-1-sulfonamide

• ChemBase ID: 142720
• Molecular Formular: C14H12ClNO2S
• Molecular Mass: 293.76858
• Monoisotopic Mass: 293.02772731
• SMILES: Cc1ccc(cc1)S(=O)(=O)/N=C/c1ccc(cc1)Cl
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)/N=C/c1ccc(cc1)Cl
• InChI: InChI=1S/C14H12ClNO2S/c1-11-2-8-14(9-3-11)19(17,18)16-10-12-4-6-13(15)7-5-12/h2-10H,1H3
• InChIKey: LKDZCWUUTSGZNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-chlorophenyl)methylidene]-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-[(4-chlorophenyl)methylidene]-4-methylbenzenesulfonamide
• Synonyms: N-(4-Chlorobenzylidene)-4-methylbenzenesulfonamide; N-(4-氯苯亚甲基)-4-甲苯磺酰胺

Database IDs

• CAS Number: 3157-65-1
• MDL Number: MFCD02172832
• Beilstein Number: 2656019
• PubChem SID: 162236946
• PubChem CID: 5706324

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9619448
• LogD (pH = 7.4): 3.9619455
• Log P: 3.9619455
• Molar Refractivity: 77.661 cm^3
• Polarizability: 30.245386 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-180 °C

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C14H12ClNO2S

DETAILS

Sigma Aldrich - 712418

Packaging
5 g in glass bottle