2,4-difluorobenzonitrile

• ChemBase ID: 9077
• Molecular Formular: C7H3F2N
• Molecular Mass: 139.1022264
• Monoisotopic Mass: 139.02335554
• SMILES: C(#N)c1c(F)cc(cc1)F
• Canonical SMILES: N#Cc1ccc(cc1F)F
• InChI: InChI=1S/C7H3F2N/c8-6-2-1-5(4-10)7(9)3-6/h1-3H
• InChIKey: LJFDXXUKKMEQKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-difluorobenzonitrile
• IUPAC Traditional name: 2,4-difluorobenzonitrile
• Synonyms: 2,4-Difluorobenzonitrile; 2,4-Difluorobenzonitrile; 2,4-Difluorobenzonitrile 98%; 2,4-二氟苯腈; 2,4-二氟苯甲腈

Database IDs

• CAS Number: 3939-09-1; 3939-9-1
• EC Number: 223-523-8
• MDL Number: MFCD00009826
• Beilstein Number: 1940316
• PubChem SID: 160972384; 24856006
• PubChem CID: 77545

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1147459
• LogD (pH = 7.4): 2.1147459
• Log P: 2.1147459
• Molar Refractivity: 32.2124 cm^3
• Polarizability: 11.611499 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43-48°C; 43-49°C; 47-49 °C(lit.); 47-49°C
• Boiling Point: 189°C; 189°C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Hydrophobicity(logP): 1.861

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL; Toxic/Harmful/Irritant
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: F2C6H3CN

DETAILS

Sigma Aldrich - 264326

Packaging
5, 25 g in glass bottle