N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide

• ChemBase ID: 157109
• Molecular Formular: C14H17Cl2NO2
• Molecular Mass: 302.19628
• Monoisotopic Mass: 301.06363415
• SMILES: CC1(CCCCC1)C(=O)Nc1ccc(c(c1Cl)Cl)O
• Canonical SMILES: O=C(C1(C)CCCCC1)Nc1ccc(c(c1Cl)Cl)O
• InChI: InChI=1S/C14H17Cl2NO2/c1-14(7-3-2-4-8-14)13(19)17-9-5-6-10(18)12(16)11(9)15/h5-6,18H,2-4,7-8H2,1H3,(H,17,19)
• InChIKey: VDLGAVXLJYLFDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dichloro-4-hydroxyphenyl)-1-methylcyclohexane-1-carboxamide
• IUPAC Traditional name: fenhexamid
• Synonyms: N-(2,3-Dichloro-4-hydroxyphenyl)-1-methylcyclohexanecarboxamide; Fenhexamid; Decree; Elevate; KBR 2738; Teldor; Fenhexamid; N-(2,3-二氯-4-羟基苯基)-1-甲基环己烷甲酰胺; 环酰菌胺

Database IDs

• CAS Number: 126833-17-8
• EC Number: 422-530-5
• MDL Number: MFCD03095700
• Beilstein Number: 8996658
• PubChem SID: 162251246; 24870005
• PubChem CID: 213031

CALCULATED PROPERTIES

• Acid pKa: 7.4000826
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.7796035
• LogD (pH = 7.4): 4.4871025
• Log P: 4.7849965
• Molar Refractivity: 78.2147 cm^3
• Polarizability: 29.981808 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >150 °C; >302 °F

Safety Information

• RTECS: GU7879550
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Hazard statements: H411
• GHS Precautionary statements: P273
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves; Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H17Cl2NO2

DETAILS

Sigma Aldrich - 31713

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

Sigma Aldrich - 46278

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

Toronto Research Chemicals - F247650

Hydroxyanilide fungicide.

REFERENCES

• Yamashita, M., et al.: J. Phys. Chem., 88, 4451 (1984)
• Kende, A., et al.: Microchem. J., 84, 63 (1984)