3,5-difluorobenzonitrile

• ChemBase ID: 9079
• Molecular Formular: C7H3F2N
• Molecular Mass: 139.1022264
• Monoisotopic Mass: 139.02335554
• SMILES: C(#N)c1cc(F)cc(c1)F
• Canonical SMILES: N#Cc1cc(F)cc(c1)F
• InChI: InChI=1S/C7H3F2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
• InChIKey: CQXZSEXZQVKCHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-difluorobenzonitrile
• IUPAC Traditional name: 3,5-difluorobenzonitrile
• Synonyms: 3,5-Difluorobenzonitrile; 3,5-Difluorobenzonitrile; 3,5-Difluorobenzonitrile 98%; 3,5-二氟苯腈; 3,5-二氟苯甲腈

Database IDs

• CAS Number: 64248-63-1
• EC Number: 264-752-3
• MDL Number: MFCD00010311
• Beilstein Number: 2082206
• PubChem SID: 24857435; 160972386
• PubChem CID: 587204

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: 11.610881 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83-88°C; 84-86 °C(lit.); 84-86°C; 86-87°C
• Boiling Point: 160°C; 166°C
• Hydrophobicity(logP): 1.861

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL; Toxic/Harmful
• 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; 26-36/37
• 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%; 98%; 99%
• Linear Formula: F2C6H3CN

DETAILS

Sigma Aldrich - 290203

Packaging
1, 5 g in glass bottle