(2R)-6-chlorohexan-2-ol

• ChemBase ID: 139124
• Molecular Formular: C6H13ClO
• Molecular Mass: 136.61982
• Monoisotopic Mass: 136.06549272
• SMILES: C[C@H](CCCCCl)O
• Canonical SMILES: ClCCCC[C@H](O)C
• InChI: InChI=1S/C6H13ClO/c1-6(8)4-2-3-5-7/h6,8H,2-5H2,1H3/t6-/m1/s1
• InChIKey: LDIPECSHAACCTQ-ZCFIWIBFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-6-chlorohexan-2-ol
• IUPAC Traditional name: (2R)-6-chlorohexan-2-ol
• Synonyms: (R)-6-Chloro-2-hexanol; (R)-6-氯-2-己醇

Database IDs

• CAS Number: 154885-33-3
• MDL Number: MFCD04040052
• PubChem SID: 162233374; 24887344
• PubChem CID: 7016437

CALCULATED PROPERTIES

• Acid pKa: 17.683037
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5843788
• LogD (pH = 7.4): 1.5843788
• Log P: 1.5843788
• Molar Refractivity: 36.1344 cm^3
• Polarizability: 14.232541 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (sum of enantiomers, GC)
• Optical Purity: enantiomeric ratio: ≥99:1 (GC)
• Empirical Formula (Hill Notation): C6H13ClO