(1R,2R)-1,2-dibromocyclohexane

• ChemBase ID: 148523
• Molecular Formular: C6H10Br2
• Molecular Mass: 241.9516
• Monoisotopic Mass: 239.91492432
• SMILES: C1CC[C@H]([C@@H](C1)Br)Br
• Canonical SMILES: Br[C@@H]1CCCC[C@H]1Br
• InChI: InChI=1S/C6H10Br2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4H2/t5-,6-/m1/s1
• InChIKey: CZNHKZKWKJNOTE-PHDIDXHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-1,2-dibromocyclohexane
• IUPAC Traditional name: (1R,2R)-1,2-dibromocyclohexane
• Synonyms: trans-1,2-Dibromocyclohexane; 反式-1,2-二溴环己烷

Database IDs

• CAS Number: 7429-37-0
• EC Number: 231-070-2
• MDL Number: MFCD00003820
• PubChem SID: 162242698; 24893802
• PubChem CID: 98506

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.285964
• LogD (pH = 7.4): 3.285964
• Log P: 3.285964
• Molar Refractivity: 42.706 cm^3
• Polarizability: 16.785107 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 145 °C/100 mmHg(lit.); 145°C/100mm
• Flash Point: >113 °C; >113°C(235°F); >235.4 °F
• Density: 1.784; 1.784 g/mL at 25 °C(lit.)
• Refractive Index: 1.5515; n20/D 1.5515(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C6H10Br2

DETAILS

Sigma Aldrich - D39606

Packaging
25, 100 g in glass bottle