(2R)-5-chloropentan-2-ol

• ChemBase ID: 134426
• Molecular Formular: C5H11ClO
• Molecular Mass: 122.59324
• Monoisotopic Mass: 122.04984265
• SMILES: C[C@H](CCCCl)O
• Canonical SMILES: ClCCC[C@H](O)C
• InChI: InChI=1S/C5H11ClO/c1-5(7)3-2-4-6/h5,7H,2-4H2,1H3/t5-/m1/s1
• InChIKey: FLSMMDCDBMBKCE-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-chloropentan-2-ol
• IUPAC Traditional name: (2R)-5-chloropentan-2-ol
• Synonyms: (R)-5-Chloro-2-pentanol; (R)-5-氯-2-戊醇

Database IDs

• CAS Number: 76188-95-9
• MDL Number: MFCD03095501
• Beilstein Number: 3647913
• PubChem SID: 24856690; 162228702
• PubChem CID: 12659783

CALCULATED PROPERTIES

• Acid pKa: 15.662319
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1398102
• LogD (pH = 7.4): 1.1398102
• Log P: 1.1398102
• Molar Refractivity: 31.5334 cm^3
• Polarizability: 12.401279 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 35 °C; 95 °F
• Density: 1.094 g/mL at 20 °C(lit.)
• Optical Rotation: [α]20/D -14±2°, c = 0.2% in chloroform stab. with amylenes

Safety Information

• UN Number: 1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 23-24/25
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1987 3/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95% (sum of enantiomers, GC)
• Grade: technical
• Empirical Formula (Hill Notation): C5H11ClO