2,3-dichloro-6-fluorobenzonitrile

• ChemBase ID: 296254
• Molecular Formular: C7H2Cl2FN
• Molecular Mass: 190.0018832
• Monoisotopic Mass: 188.95483265
• SMILES: c1cc(c(c(c1F)C#N)Cl)Cl
• Canonical SMILES: N#Cc1c(F)ccc(c1Cl)Cl
• InChI: InChI=1S/C7H2Cl2FN/c8-5-1-2-6(10)4(3-11)7(5)9/h1-2H
• InChIKey: PISOOQLALMAJRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dichloro-6-fluorobenzonitrile
• IUPAC Traditional name: 2,3-dichloro-6-fluorobenzonitrile
• Synonyms: 2,3-Dichloro-6-fluorobenzonitrile; 2,3-二氯-6-氟苯甲腈

Database IDs

• CAS Number: 79544-26-6
• EC Number: None
• MDL Number: MFCD04115878
• PubChem SID: 180681785
• PubChem CID: 3767163

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1801333
• LogD (pH = 7.4): 3.1801333
• Log P: 3.1801333
• Molar Refractivity: 41.6056 cm^3
• Polarizability: 15.775633 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• 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%