2-(3,4-difluorophenyl)acetonitrile

• ChemBase ID: 9370
• Molecular Formular: C8H5F2N
• Molecular Mass: 153.1288064
• Monoisotopic Mass: 153.03900561
• SMILES: C(C#N)c1cc(c(cc1)F)F
• Canonical SMILES: N#CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C8H5F2N/c9-7-2-1-6(3-4-11)5-8(7)10/h1-2,5H,3H2
• InChIKey: GNPYERUNJMDEFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(3,4-difluorophenyl)acetonitrile
• Synonyms: 3,4-Difluorophenylacetonitrile; 3,4-Difluorophenylacetonitrile; 3,4-Difluorophenylacetonitrile 98%; 3,4-Difluorobenzyl cyanide; 3,4-Difluorobenzyl cyanide; 2-(3,4-Difluorophenyl)acetonitrile; 3,4-二氟苯乙腈

Database IDs

• CAS Number: 658-99-1
• EC Number: 211-528-8
• MDL Number: MFCD00009974
• Beilstein Number: 2575714
• PubChem SID: 160972677; 24856024
• PubChem CID: 69572

CALCULATED PROPERTIES

• Acid pKa: 13.207373
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9543469
• LogD (pH = 7.4): 1.9543462
• Log P: 1.9543469
• Molar Refractivity: 36.7777 cm^3
• Polarizability: 13.280143 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110°C/13mm; 110°C/13mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.244; 1.244 g/mL at 25 °C(lit.); 1.294
• Refractive Index: 1.484; 1.4844; n20/D 1.4844(lit.)

Safety Information

• Storage Warning: Harmful/Irritant; TOXIC
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3276
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36; 9-26-36/37
• 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: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: F2C6H3CH2CN

DETAILS

Sigma Aldrich - 264520

Packaging
5 g in glass bottle