3-chloro-N,N-diethylbenzamide

• ChemBase ID: 299995
• Molecular Formular: C11H14ClNO
• Molecular Mass: 211.68796
• Monoisotopic Mass: 211.07639175
• SMILES: CCN(CC)C(=O)c1cccc(c1)Cl
• Canonical SMILES: CCN(C(=O)c1cccc(c1)Cl)CC
• InChI: InChI=1S/C11H14ClNO/c1-3-13(4-2)11(14)9-6-5-7-10(12)8-9/h5-8H,3-4H2,1-2H3
• InChIKey: ZWTKSSXSNVYXII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N,N-diethylbenzamide
• IUPAC Traditional name: 3-chloro-N,N-diethylbenzamide
• Synonyms: 3-Chloro-N,N-diethylbenzamide

Database IDs

• CAS Number: 15952-65-5
• MDL Number: MFCD01214024
• PubChem SID: 180685526
• PubChem CID: 639085

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5888987
• LogD (pH = 7.4): 2.588899
• Log P: 2.588899
• Molar Refractivity: 59.2318 cm^3
• Polarizability: 22.392836 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%