3,4-difluorobenzonitrile

• ChemBase ID: 9078
• Molecular Formular: C7H3F2N
• Molecular Mass: 139.1022264
• Monoisotopic Mass: 139.02335554
• SMILES: C(#N)c1cc(F)c(cc1)F
• Canonical SMILES: N#Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C7H3F2N/c8-6-2-1-5(4-10)3-7(6)9/h1-3H
• InChIKey: BTBFCBQZFMQBNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-difluorobenzonitrile
• IUPAC Traditional name: 3,4-difluorobenzonitrile
• Synonyms: 3,4-Difluorobenzonitrile 98%; 3,4-Difluorobenzonitrile; 3,4-Difluorobenzonitrile; 3,4-二氟苯腈; 3,4-二氟苯甲腈

Database IDs

• CAS Number: 6424-62-0; 64248-62-0
• EC Number: 264-751-8
• MDL Number: MFCD00011666
• Beilstein Number: 2082224
• PubChem SID: 24856007; 160972385
• PubChem CID: 587203

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: 11.608303 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 213°C; 48-52°C; 48-54°C; 52-54 °C(lit.); 52-54°C
• Boiling Point: 180°C; 180°C
• Flash Point: 156.2 °F; 69 °C; 69°C; 69°C(156°F)
• Hydrophobicity(logP): 1.791

Safety Information

• Storage Warning: IRRITANT, IRRITANT-HARMFUL; Toxic/Harmful/Irritant
• 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
• 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%
• Linear Formula: F2C6H3CN

DETAILS

Sigma Aldrich - 264334

Packaging
5, 25 g in glass bottle