3-chloro-5-fluoro-4-methoxybenzonitrile

• ChemBase ID: 296163
• Molecular Formular: C8H5ClFNO
• Molecular Mass: 185.5828032
• Monoisotopic Mass: 185.00436969
• SMILES: COc1c(cc(cc1Cl)C#N)F
• Canonical SMILES: N#Cc1cc(F)c(c(c1)Cl)OC
• InChI: InChI=1S/C8H5ClFNO/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-3H,1H3
• InChIKey: DMZLTRBVBZNQKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-fluoro-4-methoxybenzonitrile
• IUPAC Traditional name: 3-chloro-5-fluoro-4-methoxybenzonitrile
• Synonyms: 3-Chloro-5-fluoro-4-methoxybenzonitrile; 3-氯-5-氟-4-甲氧基苯甲腈

Database IDs

• CAS Number: 886497-30-9
• MDL Number: MFCD04115866
• PubChem SID: 180681694
• PubChem CID: 3853570

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4184175
• LogD (pH = 7.4): 2.4184175
• Log P: 2.4184175
• Molar Refractivity: 43.264 cm^3
• Polarizability: 16.34561 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-73°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 97%