2,4-dichloro-5-fluorobenzonitrile

• ChemBase ID: 93974
• Molecular Formular: C7H2Cl2FN
• Molecular Mass: 190.0018832
• Monoisotopic Mass: 188.95483265
• SMILES: Clc1c(cc(c(c1)Cl)F)C#N
• Canonical SMILES: N#Cc1cc(F)c(cc1Cl)Cl
• InChI: InChI=1S/C7H2Cl2FN/c8-5-2-6(9)7(10)1-4(5)3-11/h1-2H
• InChIKey: XZBZWBDTFUFZSU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-fluorobenzonitrile
• IUPAC Traditional name: 2,4-dichloro-5-fluorobenzonitrile
• Synonyms: 2,4-Dichloro-5-fluorobenzonitrile; 2,4-Dichloro-5-fluorobenzonitrile; 2,4-二氯-5-氟苯腈

Database IDs

• CAS Number: 128593-93-1
• EC Number: None
• MDL Number: MFCD03840469
• PubChem SID: 162080629
• PubChem CID: 2782753

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: 15.770785 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 44-47°C; 46-48°C

Safety Information

• Storage Warning: Irritant
• 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: H331-H302-H312-H315-H319
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%