2-[5-methoxy-2-nitro-4-(trifluoromethyl)phenyl]acetonitrile

• ChemBase ID: 43455
• Molecular Formular: C10H7F3N2O3
• Molecular Mass: 260.1693896
• Monoisotopic Mass: 260.04087675
• SMILES: c1(cc(c(cc1[N+](=O)[O-])C(F)(F)F)OC)CC#N
• Canonical SMILES: N#CCc1cc(OC)c(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C10H7F3N2O3/c1-18-9-4-6(2-3-14)8(15(16)17)5-7(9)10(11,12)13/h4-5H,2H2,1H3
• InChIKey: IANAREFPKLOIAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-methoxy-2-nitro-4-(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[5-methoxy-2-nitro-4-(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 2-[5-methoxy-2-nitro-4-(trifluoromethyl)phenyl]acetonitrile; 5-Methoxy-2-nitro-4-(trifluoromethyl)benzyl cyanide; 5-Methoxy-2-nitro-4-(trifluoromethyl)phenylacetonitrile; 2-[5-Methoxy-2-nitro-4-(trifluoromethyl)phenyl]-acetonitrile; 5-甲氧基-2-硝基-4-(三氟甲基)苄腈; 5-甲氧基-2-硝基-4-(三氟甲基)苯乙腈

Database IDs

• CAS Number: 178896-77-0
• MDL Number: MFCD11848554
• PubChem SID: 162048218
• PubChem CID: 10777719

CALCULATED PROPERTIES

• Acid pKa: 10.554289
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3291006
• LogD (pH = 7.4): 2.3288004
• Log P: 2.3291044
• Molar Refractivity: 56.1065 cm^3
• Polarizability: 19.714638 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-106 °C; 105 - 106 °C; 105-106°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Purity: >95%; >97%; 97%
• Empirical Formula (Hill Notation): C10H7F3N2O3

DETAILS

Sigma Aldrich - 718734

Packaging
1 g in glass bottle