N-cyclohexylformamide

• ChemBase ID: 3224
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: O=CNC1CCCCC1
• Canonical SMILES: O=CNC1CCCCC1
• InChI: InChI=1S/C7H13NO/c9-6-8-7-4-2-1-3-5-7/h6-7H,1-5H2,(H,8,9)
• InChIKey: SWGXDLRCJNEEGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexylformamide
• IUPAC Traditional name: cyclohexylformamide
• Synonyms: Cyclohexylformamide; N-CYCLOHEXYL FORMAMIDE; N-Cyclohexylformamide; N-环己基甲酰胺

Database IDs

• CAS Number: 766-93-8
• MDL Number: MFCD00003828
• PubChem SID: 160966667; 46505617; 24847425
• PubChem CID: 13017

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.447374
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.94395787
• LogD (pH = 7.4): 0.94395953
• Log P: 0.94395953
• Molar Refractivity: 35.8863 cm^3
• Polarizability: 14.103091 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.23
• LOG S: -0.83
• Solubility (Water): 1.88e+01 g/l

PROPERTIES

Physical Property

• Melting Point: 36-41 °C(lit.)
• Boiling Point: 113 °C/700 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F

Safety Information

• RTECS: LQ1825000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-37/38-41
• Safety Statements: 26-39
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Pharmacology Properties

• Gene Information: human ... ADH1A(124), ADH1B(125), ADH1C(126), ADH4(127), ADH7(131), EPHX2(2053)mouse ... Ephx2(13850)

Product Information

• Purity: 99%
• Linear Formula: HCONHC6H11

DETAILS

MP Biomedicals - 05220472

MP Biomedicals Rare Chemical collection

DrugBank - DB03559

Drug information: experimental

Sigma Aldrich - 120685

Packaging
25 g in glass bottle