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

• ChemBase ID: 139993
• Molecular Formular: C6H14N2
• Molecular Mass: 114.18876
• Monoisotopic Mass: 114.11569846
• SMILES: C1CC[C@@H]([C@@H](C1)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+
• InChIKey: SSJXIUAHEKJCMH-OLQVQODUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-cyclohexane-1,2-diamine
• IUPAC Traditional name: (1R,2S)-cyclohexane-1,2-diamine
• Synonyms: cis-1,2-Cyclohexanediamine; cis-1,2-Diaminocyclohexane; 顺-1,2-环己二胺; 顺式-1,2-环己二胺

Database IDs

• CAS Number: 1436-59-5
• MDL Number: MFCD00063746
• Beilstein Number: 2801644
• PubChem SID: 162234238; 24859736; 24858595
• PubChem CID: 342917

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

• Boiling Point: 92-93 °C/18 mmHg(lit.)
• Flash Point: 158 °F; 70 °C
• Density: 0.952 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.493; n20/D 1.493(lit.)
• Vapor Pressure: 0.4 mmHg ( 20 °C)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2735
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: 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 2735 8/PG 2

Product Information

• Purity: ≥98.0% (GC); 97%
• Grade: purum
• Linear Formula: C6H10(NH2)2

DETAILS

Sigma Aldrich - 307467

Packaging
1, 5 g in glass bottle
Application
Employed in the synthesis of multidentate ligands for uranyl1 and transition metal2 complexation.