4-fluorobenzene-1,2-dicarbonitrile

• ChemBase ID: 97202
• Molecular Formular: C8H3FN2
• Molecular Mass: 146.1212232
• Monoisotopic Mass: 146.02802633
• SMILES: Fc1cc(c(cc1)C#N)C#N
• Canonical SMILES: N#Cc1cc(F)ccc1C#N
• InChI: InChI=1S/C8H3FN2/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3H
• InChIKey: QQEKYCCJLSRLEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorobenzene-1,2-dicarbonitrile
• IUPAC Traditional name: 4-fluorobenzene-1,2-dicarbonitrile
• Synonyms: 1,2-Dicyano-4-fluorobenzene; 4-Fluorophthalonitrile; 4-Fluorophthalonitrile; 4-Fluorobenzene-1,2-dicarbonitrile; 4-氟邻苯二腈; 4-氟邻苯二甲睛

Database IDs

• CAS Number: 65610-14-2
• EC Number: 000-000-0
• MDL Number: MFCD00210430
• Beilstein Number: 2443236
• PubChem SID: 162083813; 24870958
• PubChem CID: 103423

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8281401
• LogD (pH = 7.4): 1.8281401
• Log P: 1.8281401
• Molar Refractivity: 37.7176 cm^3
• Polarizability: 13.682238 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-102°C; 100-104 °C; 100-104°C

Safety Information

• Storage Warning: Very Toxic
• RTECS: CZ1942750
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811; UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 28; 28-36/37/38
• Safety Statements: 20-26-28-36/37-45-60; 28-36/37-45
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H315-H319-H335; H300-H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P264-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: ≥99.0%; 97%; 98%
• Empirical Formula (Hill Notation): C8H3FN2

DETAILS

Sigma Aldrich - 47410

Packaging
2.5 g in glass bottle