N-(3-chloro-4-methylphenyl)-2-methylpentanamide

• ChemBase ID: 156831
• Molecular Formular: C13H18ClNO
• Molecular Mass: 239.74112
• Monoisotopic Mass: 239.10769188
• SMILES: CCCC(C)C(=O)Nc1ccc(c(c1)Cl)C
• Canonical SMILES: CCCC(C(=O)Nc1ccc(c(c1)Cl)C)C
• InChI: InChI=1S/C13H18ClNO/c1-4-5-10(3)13(16)15-11-7-6-9(2)12(14)8-11/h6-8,10H,4-5H2,1-3H3,(H,15,16)
• InChIKey: WGVWLKXZBUVUAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methylphenyl)-2-methylpentanamide
• IUPAC Traditional name: pentanochlor
• Synonyms: Pentanochlor solution; N-(3-Chloro-4-methylphenyl)-2-methyl-pentanamide; Pentanochlor; 甲氯酰草胺 溶液; N-(3-氯-4-甲基苯基)-2-甲基-戊酰胺; 甲氯酰草胺

Database IDs

• CAS Number: 2307-68-8
• EC Number: 200-835-2; 218-988-9
• MDL Number: MFCD00145081
• Beilstein Number: 2722779
• PubChem SID: 24860189; 162250968
• PubChem CID: 16826

CALCULATED PROPERTIES

• Acid pKa: 14.084602
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.4610815
• LogD (pH = 7.4): 4.4610815
• Log P: 4.4610815
• Molar Refractivity: 69.1704 cm^3
• Polarizability: 26.19917 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 181 °C; 357.8 °F

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 11-20/21/22-36
• Safety Statements: 16-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C13H18ClNO

DETAILS

Sigma Aldrich - 33384

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 32861

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH