(3-chloro-4-ethoxy-5-fluorophenyl)methanol

• ChemBase ID: 296803
• Molecular Formular: C9H10ClFO2
• Molecular Mass: 204.6259032
• Monoisotopic Mass: 204.03533546
• SMILES: CCOc1c(cc(cc1Cl)CO)F
• Canonical SMILES: CCOc1c(F)cc(cc1Cl)CO
• InChI: InChI=1S/C9H10ClFO2/c1-2-13-9-7(10)3-6(5-12)4-8(9)11/h3-4,12H,2,5H2,1H3
• InChIKey: DUWRGOSLIVJCQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-chloro-4-ethoxy-5-fluorophenyl)methanol
• IUPAC Traditional name: (3-chloro-4-ethoxy-5-fluorophenyl)methanol
• Synonyms: 3-Chloro-4-ethoxy-5-fluorobenzyl alcohol, JRD; 3-氯-4-乙氧基-5-氟苯甲醇, JRD

Database IDs

• MDL Number: MFCD09832341
• PubChem SID: 180682334
• PubChem CID: 46737658

CALCULATED PROPERTIES

• Acid pKa: 14.763849
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1517794
• LogD (pH = 7.4): 2.1517794
• Log P: 2.1517794
• Molar Refractivity: 49.1069 cm^3
• Polarizability: 18.796093 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280G-P305+P351+P338

Product Information

• Purity: 97%