2-(3,5-difluorophenyl)acetonitrile

• ChemBase ID: 9371
• Molecular Formular: C8H5F2N
• Molecular Mass: 153.1288064
• Monoisotopic Mass: 153.03900561
• SMILES: c1(cc(cc(c1)CC#N)F)F
• Canonical SMILES: N#CCc1cc(F)cc(c1)F
• InChI: InChI=1S/C8H5F2N/c9-7-3-6(1-2-11)4-8(10)5-7/h3-5H,1H2
• InChIKey: OBMYMTSBABEPIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-difluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(3,5-difluorophenyl)acetonitrile
• Synonyms: 3,5-Difluorobenzylcyanide; 3,5-Difluorobenzyl cyanide; 3,5-Difluorobenzyl cyanide; 3,5-Difluorophenylacetonitrile 98%; 3,5-Difluorophenylacetonitrile; 3,5-Difluorophenylacetonitrile; 2-(3,5-difluorophenyl)acetonitrile; 3,5-二氟苯乙腈

Database IDs

• CAS Number: 122376-76-5
• MDL Number: MFCD00061278
• Beilstein Number: 6386696
• PubChem SID: 24878743; 160972678
• PubChem CID: 518565

CALCULATED PROPERTIES

• Acid pKa: 12.702546
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9543468
• LogD (pH = 7.4): 1.9543446
• Log P: 1.9543469
• Molar Refractivity: 36.7777 cm^3
• Polarizability: 13.282122 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 34-36°C; 34-36°C; 35 - 36°C; 35-38 °C(lit.)
• Hydrophobicity(logP): 1.85

Safety Information

• Storage Warning: Harmful; TOXIC
• 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; 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: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: F2C6H3CH2CN

DETAILS

Sigma Aldrich - 546941

Packaging
5 g in glass bottle