2-chlorocyclohexan-1-ol

• ChemBase ID: 147265
• Molecular Formular: C6H11ClO
• Molecular Mass: 134.60394
• Monoisotopic Mass: 134.04984265
• SMILES: C1CCC(C(C1)O)Cl
• Canonical SMILES: OC1CCCCC1Cl
• InChI: InChI=1S/C6H11ClO/c7-5-3-1-2-4-6(5)8/h5-6,8H,1-4H2
• InChIKey: NYEWDMNOXFGGDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chlorocyclohexan-1-ol
• IUPAC Traditional name: 2-chlorocyclohexan-1-ol
• Synonyms: 2-Chlorocyclohexanol; 2-氯环己醇

Database IDs

• CAS Number: 1561-86-0
• EC Number: 216-339-4
• MDL Number: MFCD00003860
• PubChem SID: 24892594; 162241455
• PubChem CID: 15274

CALCULATED PROPERTIES

• Acid pKa: 14.123409
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5603818
• LogD (pH = 7.4): 1.5603817
• Log P: 1.5603818
• Molar Refractivity: 33.688 cm^3
• Polarizability: 13.519309 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 158 °F; 70 °C
• Density: 1.13 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.488(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 90%
• Grade: technical grade
• Linear Formula: ClC6H10OH

DETAILS

Sigma Aldrich - C32402

Packaging
25 g in glass bottle