2,5-difluorobenzonitrile

• ChemBase ID: 9080
• Molecular Formular: C7H3F2N
• Molecular Mass: 139.1022264
• Monoisotopic Mass: 139.02335554
• SMILES: C(#N)c1c(F)ccc(c1)F
• Canonical SMILES: N#Cc1cc(F)ccc1F
• InChI: InChI=1S/C7H3F2N/c8-6-1-2-7(9)5(3-6)4-10/h1-3H
• InChIKey: OJTMHIMQUQOLJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-difluorobenzonitrile
• IUPAC Traditional name: 2,5-difluorobenzonitrile
• Synonyms: 2,5-Difluorobenzonitrile 98%; 2,5-Difluorobenzonitrile; 2,5-DIFLUORO BENZONITRILE; 2,5-Difluorobenzonitrile; 2,5-二氟苯甲腈; 2,5-二氟苯腈

Database IDs

• CAS Number: 64248-64-2
• EC Number: 264-753-9
• MDL Number: MFCD00001777
• Beilstein Number: 2085640
• PubChem SID: 160972387; 24854911
• PubChem CID: 123558

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: 11.612494 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-35°C; 33-35 °C(lit.); 33-35°C; 34 - 35°C
• Boiling Point: 188°C; 188°C
• Flash Point: 172.4 °F; 77°C; 77°C(170°F); 78 °C
• Hydrophobicity(logP): 1.861

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL; Toxic
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1325; UN3439
• German water hazard class: 3
• Hazard Class: 4.1; 6.1
• Packing Group: 2; III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37; 26-36/37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H228-H302-H312-H315-H319-H332-H335; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 1325 4.1/PG 2

Product Information

• Purity: 95%; 97%; 98%; 98+%; 99%
• Linear Formula: F2C6H3CN

DETAILS

MP Biomedicals - 05221870

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 248037

Packaging
1, 5 g in glass bottle