1-(2-chlorophenyl)propan-1-ol

• ChemBase ID: 136704
• Molecular Formular: C9H11ClO
• Molecular Mass: 170.63604
• Monoisotopic Mass: 170.04984265
• SMILES: CCC(c1ccccc1Cl)O
• Canonical SMILES: CCC(c1ccccc1Cl)O
• InChI: InChI=1S/C9H11ClO/c1-2-9(11)7-5-3-4-6-8(7)10/h3-6,9,11H,2H2,1H3
• InChIKey: UBOFXBQTRQSKMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)propan-1-ol
• IUPAC Traditional name: 1-(2-chlorophenyl)propan-1-ol
• Synonyms: 1-(2-Chlorophenyl)-1-propanol; 1-(2-氯苯基)-1-丙醇

Database IDs

• CAS Number: 22869-35-8
• MDL Number: MFCD03427115
• PubChem SID: 162230974; 24879079
• PubChem CID: 4350706

CALCULATED PROPERTIES

• Log P: 2.7490382
• Molar Refractivity: 46.6215 cm^3
• Polarizability: 18.3317 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.276779
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7490382
• LogD (pH = 7.4): 2.749038

PROPERTIES

Physical Property

• Boiling Point: 248-249 °C(lit.)
• Density: 1.145 g/mL at 25 °C(lit.)
• Refractive Index: n20/D >1.5390(lit.)

Safety Information

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

Product Information

• Purity: 95%
• Linear Formula: C6H4ClCHOHCH2CH3