(1r,4r)-cyclohexane-1,4-diamine

• ChemBase ID: 69521
• Molecular Formular: C6H14N2
• Molecular Mass: 114.18876
• Monoisotopic Mass: 114.11569846
• SMILES: [C@@H]1(CC[C@@H](CC1)N)N
• Canonical SMILES: N[C@@H]1CC[C@H](CC1)N
• InChI: InChI=1S/C6H14N2/c7-5-1-2-6(8)4-3-5/h5-6H,1-4,7-8H2/t5-,6-
• InChIKey: VKIRRGRTJUUZHS-IZLXSQMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-cyclohexane-1,4-diamine
• IUPAC Traditional name: (1r,4r)-cyclohexane-1,4-diamine
• Synonyms: trans-1,4-Cyclohexanediamine; trans-1,4-Diaminocyclohexane; trans-1,4-Diaminocyclohexane; trans-1,4-Diaminocyclohexane; trans-Cyclohexane-1,4-diamine; 反式-1,4-环己二胺; 反-1,4-二氨基环己烷

Database IDs

• CAS Number: 2615-25-0
• MDL Number: MFCD00075174
• Beilstein Number: 2801657
• PubChem SID: 24859380; 162035247
• PubChem CID: 18374

CALCULATED PROPERTIES

• Polarizability: 14.118806 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.3753004
• LogD (pH = 7.4): -5.7932377
• Log P: -0.31978866
• Molar Refractivity: 34.26 cm^3

PROPERTIES

Physical Property

• Melting Point: 68 - 72°C; 68-72 °C(lit.); 68-72°C
• Boiling Point: 197 °C(lit.); 197°C
• Flash Point: 159.8 °F; 71 °C; 71°C
• Auto Ignition Point: 680 °F
• Vapor Pressure: 18 mmHg ( 87.2 °C)
• Hydrophobicity(logP): -0.62

Safety Information

• Storage Warning: Corrosive/Harmful/Air Sensitive/Store under Argon; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: 3259
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• Explode Limits: 6 %
• GHS Hazard statements: H302-H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3259 8/PG 2

Product Information

• Purity: ≥98.0% (GC); 95%; 95+%
• Linear Formula: C6H10(NH2)2

DETAILS

Sigma Aldrich - 32851

Packaging
25, 100 g in poly bottle