(1R,2R)-1,2-dichlorocyclohexane

• ChemBase ID: 108590
• Molecular Formular: C6H10Cl2
• Molecular Mass: 153.0496
• Monoisotopic Mass: 152.01595568
• SMILES: Cl[C@@H]1CCCC[C@H]1Cl
• Canonical SMILES: Cl[C@@H]1CCCC[C@H]1Cl
• InChI: InChI=1S/C6H10Cl2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4H2/t5-,6-/m1/s1
• InChIKey: GZEZIBFVJYNETN-PHDIDXHHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-1,2-dichlorocyclohexane
• IUPAC Traditional name: (1R,2R)-1,2-dichlorocyclohexane
• Synonyms: trans-1,2-Dichlorocyclohexane; trans-1,2-DICHLOROCYCLOHEXANE; 反式-1,2-二氯环己烷

Database IDs

• CAS Number: 822-86-6
• EC Number: 212-503-4
• MDL Number: MFCD00003824
• PubChem SID: 162094325; 24893991
• PubChem CID: 2723623

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.9149735
• LogD (pH = 7.4): 2.9149735
• Log P: 2.9149735
• Molar Refractivity: 36.739 cm^3
• Polarizability: 14.734994 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 193-194 °C(lit.)
• Flash Point: 151 °F; 66 °C
• Density: 1.164 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4917(lit.)

Safety Information

• German water hazard class: 3

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C6H10Cl2

DETAILS

MP Biomedicals - 05207986

MP Biomedicals Rare Chemical collection

Sigma Aldrich - D60001

Packaging
5 g in glass bottle