2-(3-fluorophenyl)acetonitrile

• ChemBase ID: 8339
• Molecular Formular: C8H6FN
• Molecular Mass: 135.1383432
• Monoisotopic Mass: 135.04842742
• SMILES: C(C#N)c1cc(ccc1)F
• Canonical SMILES: N#CCc1cccc(c1)F
• InChI: InChI=1S/C8H6FN/c9-8-3-1-2-7(6-8)4-5-10/h1-3,6H,4H2
• InChIKey: DEJPYROXSVVWIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(3-fluorophenyl)acetonitrile
• Synonyms: 3-Fluorophenylacetonitrile; 3-FLUOROBENZYL CYANIDE; 3-Fluorobenzyl cyanide; 3-Fluorophenylacetonitrile 98%; 3-Fluorophenylacetonitrile; 间氟氰苄; 3-氟苯乙腈

Database IDs

• CAS Number: 10036-43-8; 501-00-8
• EC Number: 207-918-2
• MDL Number: MFCD00001907
• Beilstein Number: 1861071
• PubChem SID: 160971646; 24894762
• PubChem CID: 68145

CALCULATED PROPERTIES

• Acid pKa: 13.509706
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8116449
• LogD (pH = 7.4): 1.8116446
• Log P: 1.8116449
• Molar Refractivity: 36.5613 cm^3
• Polarizability: 13.512437 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 113-114 °C/18 mmHg(lit.); 113-114°C/18mm; 124-125°C/10mm; 230°C
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.156; 1.163; 1.163 g/mL at 25 °C(lit.)
• Refractive Index: 1.502; 1.5020; n20/D 1.502(lit.)

Safety Information

• Storage Warning: IRRITANT, 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; 20/21/22-36/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: true; 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319
• 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: 98%; 99%
• Linear Formula: FC6H4CH2CN

DETAILS

MP Biomedicals - 05208868

MP Biomedicals Rare Chemical collection

Sigma Aldrich - F13355

Packaging
5 g in glass bottle