2,3-difluorobenzonitrile

• ChemBase ID: 9081
• Molecular Formular: C7H3F2N
• Molecular Mass: 139.1022264
• Monoisotopic Mass: 139.02335554
• SMILES: C(#N)c1c(F)c(F)ccc1
• Canonical SMILES: N#Cc1cccc(c1F)F
• InChI: InChI=1S/C7H3F2N/c8-6-3-1-2-5(4-10)7(6)9/h1-3H
• InChIKey: GKPHNZYMLJPYJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-difluorobenzonitrile
• IUPAC Traditional name: 2,3-difluorobenzonitrile
• Synonyms: 2,3-Difluorobenzonitrile; 2,3-Difluorobenzonitrile; 2,3-Difluorobenzonitrile 98%; 2,3-二氟苯腈; 2,3-二氟苯甲腈

Database IDs

• CAS Number: 21524-39-0
• EC Number: 244-418-3
• MDL Number: MFCD00009976
• Beilstein Number: 2085621
• PubChem SID: 24855980; 160972388
• PubChem CID: 88935

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: 11.610101 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 187-188°C; 189°C
• Flash Point: 167 °F; 75 °C; 75°C; 75°C(167°F)
• Density: 1.254; 1.254 g/mL at 25 °C(lit.)
• Refractive Index: 1.4882; n20/D 1.4882(lit.)

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL; 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: 26-36/37; 26-36/37/39
• 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-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P280-P305 + P351 + P338
• 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: F2C6H3CN

DETAILS

Sigma Aldrich - 263524

Packaging
1, 5 g in glass bottle