2-chloro-4-fluoro-1-(propan-2-yloxy)benzene

• ChemBase ID: 100025
• Molecular Formular: C9H10ClFO
• Molecular Mass: 188.6265032
• Monoisotopic Mass: 188.04042084
• SMILES: O(c1c(cc(cc1)F)Cl)C(C)C
• Canonical SMILES: CC(Oc1ccc(cc1Cl)F)C
• InChI: InChI=1S/C9H10ClFO/c1-6(2)12-9-4-3-7(11)5-8(9)10/h3-6H,1-2H3
• InChIKey: BCCUKKDNZSHVFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-fluoro-1-(propan-2-yloxy)benzene
• IUPAC Traditional name: 2-chloro-4-fluoro-1-isopropoxybenzene
• Synonyms: 2-(2-Chloro-4-fluorophenoxy)propane; 2-Chloro-4-fluoro-1-isopropoxybenzene

Database IDs

• CAS Number: 202982-71-6
• MDL Number: MFCD00070777
• PubChem SID: 162086491
• PubChem CID: 2773715

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.335704
• LogD (pH = 7.4): 3.335704
• Log P: 3.335704
• Molar Refractivity: 46.7098 cm^3
• Polarizability: 18.122261 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%