cyclohexanecarboxamide

• ChemBase ID: 84808
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: O=C(C1CCCCC1)N
• Canonical SMILES: NC(=O)C1CCCCC1
• InChI: InChI=1S/C7H13NO/c8-7(9)6-4-2-1-3-5-6/h6H,1-5H2,(H2,8,9)
• InChIKey: PNZXMIKHJXIPEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexanecarboxamide
• IUPAC Traditional name: cyclohexanecarboxamide
• Synonyms: Hexahydrobenzamide; Cyclohexanecarboxamide; cyclohexanecarboxamide; 羟基环己烷; 环己甲酰胺

Database IDs

• CAS Number: 1122-56-1
• EC Number: 214-351-4
• MDL Number: MFCD00009693
• PubChem SID: 24853622; 162071924
• PubChem CID: 14283

CALCULATED PROPERTIES

• Acid pKa: 16.781935
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.083213
• LogD (pH = 7.4): 1.0832139
• Log P: 1.0832139
• Molar Refractivity: 35.6681 cm^3
• Polarizability: 14.103091 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186-188 °C(lit.); 186-190°C; 187 - 189°C
• Hydrophobicity(logP): 0.917

Safety Information

• Storage Warning: Irritant
• RTECS: GU7875500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%
• Linear Formula: C6H11CONH2

DETAILS

Sigma Aldrich - 227293

Packaging
10 g in glass bottle