2-(3-chloro-4-ethoxy-5-fluorophenyl)acetonitrile

• ChemBase ID: 297062
• Molecular Formular: C10H9ClFNO
• Molecular Mass: 213.6359632
• Monoisotopic Mass: 213.03566981
• SMILES: CCOc1c(cc(cc1Cl)CC#N)F
• Canonical SMILES: CCOc1c(F)cc(cc1Cl)CC#N
• InChI: InChI=1S/C10H9ClFNO/c1-2-14-10-8(11)5-7(3-4-13)6-9(10)12/h5-6H,2-3H2,1H3
• InChIKey: SYLGCFDLLYOKTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-ethoxy-5-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(3-chloro-4-ethoxy-5-fluorophenyl)acetonitrile
• Synonyms: 3-Chloro-4-ethoxy-5-fluorophenylacetonitrile, JRD; 3-氯-4-乙氧基-5-氟苯乙腈, JRD

Database IDs

• MDL Number: MFCD09832343
• PubChem SID: 180682593
• PubChem CID: 46737660

CALCULATED PROPERTIES

• Acid pKa: 12.966172
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6148262
• LogD (pH = 7.4): 2.614825
• Log P: 2.6148262
• Molar Refractivity: 52.5779 cm^3
• Polarizability: 19.841478 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%