1-(4-{[(2-chlorophenyl)methylidene]amino}phenyl)ethan-1-one

• ChemBase ID: 135805
• Molecular Formular: C15H12ClNO
• Molecular Mass: 257.71488
• Monoisotopic Mass: 257.06074169
• SMILES: CC(=O)c1ccc(cc1)/N=C/c1ccccc1Cl
• Canonical SMILES: Clc1ccccc1/C=N/c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C15H12ClNO/c1-11(18)12-6-8-14(9-7-12)17-10-13-4-2-3-5-15(13)16/h2-10H,1H3
• InChIKey: WVYAARLSLNKEHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[(2-chlorophenyl)methylidene]amino}phenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[(2-chlorophenyl)methylidene]amino}phenyl)ethanone
• Synonyms: 1-(4-(((2-Chlorophenyl)methylene)amino)phenyl)ethanone; 4′-(2-Chlorobenzylideneamino)acetophenone; 4-Acetyl-N-(2-chlorobenzylidene)aniline; N-(2-Chlorobenzylidene)-4-acetylaniline; 1-(4-(((2-氯苯基)亚甲基)氨基)苯基)乙酮; 4-乙酰基-N-(2-氯亚苄基)苯胺; 4′-(2-氯亚苄基氨基)苯乙酮; N-(2-氯苯亚甲基)-4-乙酰基苯胺

Database IDs

• CAS Number: 85111-80-4
• MDL Number: MFCD00550857
• PubChem SID: 162230076; 24883421
• PubChem CID: 577427

CALCULATED PROPERTIES

• Acid pKa: 16.072216
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0091777
• LogD (pH = 7.4): 4.0091987
• Log P: 4.009199
• Molar Refractivity: 76.5952 cm^3
• Polarizability: 28.065222 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103-107 °C

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 36/37-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 90%
• Linear Formula: ClC6H4CH=NC6H4COCH3