2-(2,5-difluorophenyl)acetonitrile

• ChemBase ID: 9368
• Molecular Formular: C8H5F2N
• Molecular Mass: 153.1288064
• Monoisotopic Mass: 153.03900561
• SMILES: c1(ccc(c(c1)CC#N)F)F
• Canonical SMILES: Fc1ccc(cc1CC#N)F
• InChI: InChI=1S/C8H5F2N/c9-7-1-2-8(10)6(5-7)3-4-11/h1-2,5H,3H2
• InChIKey: UIMMFRUOZOWROM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-difluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(2,5-difluorophenyl)acetonitrile
• Synonyms: 2,5-Difluorophenylacetonitrile; 2,5-Difluorophenylacetonitrile; 2,5-Difluorobenzyl cyanide; 2,5-Difluorophenylacetonitrile 98%; 2,5-Difluorobenzyl cyanide; 2-(2,5-Difluorophenyl)acetonitrile; 2,5-二氟苯乙腈

Database IDs

• CAS Number: 69584-87-8
• EC Number: 274-051-4
• MDL Number: MFCD00009972
• Beilstein Number: 2576318
• PubChem SID: 160972675; 24856022
• PubChem CID: 592780

CALCULATED PROPERTIES

• Acid pKa: 11.588477
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9543465
• LogD (pH = 7.4): 1.9543188
• Log P: 1.9543469
• Molar Refractivity: 36.7777 cm^3
• Polarizability: 13.282383 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90°C/5mm; 90°C/5mm
• Flash Point: 103 °C; 103°C; 103°C(217°F); 217.4 °F
• Density: 1.233; 1.233 g/mL at 25 °C(lit.)
• Refractive Index: 1.483; 1.4834; n20/D 1.4834(lit.)

Safety Information

• Storage Warning: TOXIC; Toxic/Harmful/Irritant
• 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: 26-36/37; 9-23-26-36/37
• 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 - 264504

Packaging
1, 5 g in glass bottle