(1S,2S)-cyclohexane-1,2-diamine

• ChemBase ID: 70347
• Molecular Formular: C6H14N2
• Molecular Mass: 114.18876
• Monoisotopic Mass: 114.11569846
• SMILES: [C@H]1([C@H](CCCC1)N)N
• Canonical SMILES: N[C@H]1CCCC[C@@H]1N
• InChI: InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m0/s1
• InChIKey: SSJXIUAHEKJCMH-WDSKDSINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-cyclohexane-1,2-diamine
• IUPAC Traditional name: trans-1,2-diaminocyclohexane
• Synonyms: DACH; (1S)-trans-1,2-Cyclohexanediamine; (1S)-trans-1,2-Diaminocyclohexane; (1S,2S)-(+)-1,2-Diaminocyclohexane; (±)-trans-1,2-Cyclohexanediamine; (±)-trans-1,2-Diaminocyclohexane; (1S,2S)-(+)-1,2-Diaminocyclohexane; 1,2-Diaminocyclohexane; chxn; Trans-1,2-Diaminocyclohexane; (1S,2S)-(+)-1,2-二氨基环己烷; (1S)-反式-1,2-二氨基环己烷; (1S)-反式-1,2-环己二胺; (1S,2S)-(+)-1,2-环己二胺; (±)-反式-1,2-环己二胺

Database IDs

• CAS Number: 21436-03-3; 1121-22-8
• MDL Number: MFCD00063747; MFCD00062986
• Beilstein Number: 2801645; 3193807
• PubChem SID: 162036067; 24861431
• PubChem CID: 479307
• Chemspider ID: 420572
• Wikipedia Title: Trans-1,2-Diaminocyclohexane

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.8559394
• LogD (pH = 7.4): -2.7383268
• Log P: -0.007973737
• Molar Refractivity: 33.952 cm^3
• Polarizability: 14.118806 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Colorless liquid
• Melting Point: 14 - 15°C; 14-15°C; 40-43 °C; 40-43 °C(lit.); 43-45°C
• Boiling Point: 104-110 °C/40 mmHg(lit.); 104-110°C/40mm; 79 - 81°C (15 mm Hg); 89-90°C/14mm
• Flash Point: 158 °F; 68.8888888888889°C (156°F); 68°C(154°F); 70 °C; 70°C(158°F)
• Density: 0.951; 0.951 g/cm^3
• Refractive Index: 1.4890
• Optical Rotation: [α]20/D +25.5±1°, c = 5% in 1 M HCl; [α]20/D +25°, c = 5 in 1 M HCl; +25.5 (c=5 in 1N HCl)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3259; UN2735; UN3259
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; II; III
• Risk Statements: 34; 34-43
• Safety Statements: 24-26-36/37/39-45; 26-36/37/39-45
• TSCA Listed: false; 否; 是
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314; H314-H318-H317; H314-H318-H317-H227
• GHS Precautionary statements: P280-P262-P305+P351+P338-P309-P310; P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3259 8/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (sum of enantiomers, GC); 95+%; 98%; 99%
• Grade: purum
• Optical Purity: ee: 99% (GLC)
• Linear Formula: C6H10(NH2)2

DETAILS

Sigma Aldrich - 346713

Application
Versatile ligand for the formation of metal complexes.1 Used in the synthesis of chiral tropocoronands which have potential utility in asymmetric catalysis.2
Packaging
1, 5 g in glass bottle