2-[2-nitro-4-(trifluoromethyl)phenyl]acetonitrile

• ChemBase ID: 6623
• Molecular Formular: C9H5F3N2O2
• Molecular Mass: 230.1434096
• Monoisotopic Mass: 230.03031207
• SMILES: c1c(cc(c(c1)CC#N)[N+](=O)[O-])C(F)(F)F
• Canonical SMILES: N#CCc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C9H5F3N2O2/c10-9(11,12)7-2-1-6(3-4-13)8(5-7)14(15)16/h1-2,5H,3H2
• InChIKey: CSRSFUABKGQLSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-nitro-4-(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[2-nitro-4-(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 2-Nitro-4-(trifluoromethyl)phenylacetonitrile; 2-Nitro-4-(trifluoromethyl)phenylacetonitrile; 2-Nitro-4-(trifluoromethyl)phenylacetonitrile 97%; 2-硝基-4-(三氟甲基)苯基乙腈

Database IDs

• CAS Number: 13544-06-4
• MDL Number: MFCD00045621
• Beilstein Number: 2588629
• PubChem SID: 160969930
• PubChem CID: 2775792

CALCULATED PROPERTIES

• Acid pKa: 10.665866
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4867728
• LogD (pH = 7.4): 2.4865406
• Log P: 2.4867756
• Molar Refractivity: 48.6391 cm^3
• Polarizability: 17.153196 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 36-38°C; 38-42°C
• Boiling Point: 134-138°C/0.5mm

Safety Information

• Storage Warning: TOXIC; Toxic
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H311-H302-H332-H315-H319
• GHS Precautionary statements: P280H-P305+P351+P338-P309-P310

Product Information

• Purity: 98%