4-methylcyclohexan-1-aminium chloride

• ChemBase ID: 302017
• Molecular Formular: C7H16ClN
• Molecular Mass: 149.66164
• Monoisotopic Mass: 149.0971272
• SMILES: CC1CCC(CC1)[NH3+].[Cl-]
• Canonical SMILES: CC1CCC(CC1)[NH3+].[Cl-]
• InChI: InChI=1S/C7H15N.ClH/c1-6-2-4-7(8)5-3-6;/h6-7H,2-5,8H2,1H3;1H
• InChIKey: GIRKJSRZELQHDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylcyclohexan-1-aminium chloride
• IUPAC Traditional name: 4-methylcyclohexan-1-aminium chloride
• Synonyms: 1-Amino-4-methylcyclohexane hydrochloride; 4-Methylcyclohexylamine hydrochloride, cis + trans; 4-甲基环己胺.盐酸盐, 顺式 + 反式

Database IDs

• CAS Number: 100959-19-1
• MDL Number: MFCD00051985
• Beilstein Number: 3670820

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): -1.5671144
• LogD (pH = 7.4): -1.2820745
• Log P: 1.4608308
• Molar Refractivity: 46.7744 cm^3
• Polarizability: 14.371663 Å^3
• Polar Surface Area: 27.64 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 224°C dec.

Safety Information

• Storage Warning: Hygroscopic
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%