N-(4-chlorophenyl)-2,2-dimethylpentanamide

• ChemBase ID: 158097
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: CCCC(C)(C)C(=O)Nc1ccc(cc1)Cl
• Canonical SMILES: CCCC(C(=O)Nc1ccc(cc1)Cl)(C)C
• InChI: InChI=1S/C13H18ClNO/c1-4-9-13(2,3)12(16)15-11-7-5-10(14)6-8-11/h5-8H,4,9H2,1-3H3,(H,15,16)
• InChIKey: KXGYBSNVFXBPNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-2,2-dimethylpentanamide
• IUPAC Traditional name: monalide (potablan)
• Synonyms: 4′-Chloro-2,2-dimethylvaleranilide; Monalide; 4′-氯-2,2-二甲基戊酰苯胺; 庚酰草胺

Database IDs

• CAS Number: 7287-36-7
• EC Number: 230-712-9
• MDL Number: MFCD00055476
• Beilstein Number: 5528162
• PubChem SID: 162252233; 24862250
• PubChem CID: 23715

CALCULATED PROPERTIES

• Molar Refractivity: 68.6302 cm^3
• Polarizability: 26.272448 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.851314
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.5036745
• LogD (pH = 7.4): 4.5036745
• Log P: 4.5036745

PROPERTIES

Safety Information

• RTECS: YV6010000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21
• Safety Statements: 36/37
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H311
• GHS Precautionary statements: P280-P312
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Description: mixture of isomers
• Empirical Formula (Hill Notation): C13H18ClNO

DETAILS

Sigma Aldrich - 36172

Legal Information
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