2-fluoro-5-nitrobenzonitrile

• ChemBase ID: 7622
• Molecular Formular: C7H3FN2O2
• Molecular Mass: 166.1093232
• Monoisotopic Mass: 166.01785557
• SMILES: C(#N)c1c(F)ccc([N+](=O)[O-])c1
• Canonical SMILES: N#Cc1cc(ccc1F)[N+](=O)[O-]
• InChI: InChI=1S/C7H3FN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H
• InChIKey: YLACBMHBZVYOAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-5-nitrobenzonitrile
• IUPAC Traditional name: 2-fluoro-5-nitrobenzonitrile
• Synonyms: 2-Fluoro-5-nitrobenzonitrile; 3-Cyano-4-fluoronitrobenzene; 2-Fluoro-5-nitrobenzonitrile 97%; 2-Fluoro-5-nitrobenzonitrile; 2-氟-5-硝基苯腈; 2-氟-5-硝基苯甲腈

Database IDs

• CAS Number: 17417-09-3
• MDL Number: MFCD00042299
• Beilstein Number: 2048720
• PubChem SID: 160970929; 24878717
• PubChem CID: 519417

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9120281
• LogD (pH = 7.4): 1.9120281
• Log P: 1.9120281
• Molar Refractivity: 38.3165 cm^3
• Polarizability: 13.858147 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-72°C; 70-72°C; 76 - 80°C; 76-80 °C(lit.)
• Hydrophobicity(logP): 1.461

Safety Information

• Storage Warning: IRRITANT, TOXIC; Toxic/Harmful/Irritant
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36; 9-26-36/37
• 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
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 97%; 98%; 98+%
• Linear Formula: FC6H3(CN)NO2

DETAILS

Sigma Aldrich - 544221

Packaging
1 g in glass bottle