[4-(aminomethyl)cyclohexyl]methanamine

• ChemBase ID: 110087
• Molecular Formular: C8H18N2
• Molecular Mass: 142.24192
• Monoisotopic Mass: 142.14699859
• SMILES: NCC1CCC(CN)CC1
• Canonical SMILES: NCC1CCC(CC1)CN
• InChI: InChI=1S/C8H18N2/c9-5-7-1-2-8(6-10)4-3-7/h7-8H,1-6,9-10H2
• InChIKey: OXIKYYJDTWKERT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(aminomethyl)cyclohexyl]methanamine
• IUPAC Traditional name: 1,4-cyclohexanedimethanamine
• Synonyms: 1,4-Bis(aminomethyl)cyclohexane; 1,4-Cyclohexanebis(methylamine), cis + trans; 1,4-bis(AMINOMETHYL)CYCLOHEXANE PRACTICAL GRADE; 1,4-环己烷双(甲基胺), 顺式反式混合物

Database IDs

• CAS Number: 2549-93-1
• EC Number: 219-840-6
• MDL Number: MFCD00039463
• Beilstein Number: 2071383
• PubChem SID: 162095719
• PubChem CID: 17354

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -5.738342
• LogD (pH = 7.4): -4.916511
• Log P: 0.3102368
• Molar Refractivity: 43.7216 cm^3
• Polarizability: 17.811394 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 239-244°C
• Flash Point: 106°C(222°F)
• Density: 0.950
• Refractive Index: 1.4900

Safety Information

• Storage Warning: Air Sensitive
• RTECS: GU7000010
• European Hazard Symbols: Corrosive (C); X
• UN Number: UN2922
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 21/22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 是
• GHS Pictograms: GHS05; GHS07
• GHS Hazard statements: H314-H318-H302-H312
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 96%
• Grade: PRACTICAL

DETAILS

MP Biomedicals - 05213690

MP Biomedicals Rare Chemical collection