4-iodo-3-(trifluoromethyl)benzonitrile

• ChemBase ID: 100628
• Molecular Formular: C8H3F3IN
• Molecular Mass: 297.0157996
• Monoisotopic Mass: 296.92623176
• SMILES: FC(c1c(ccc(c1)C#N)I)(F)F
• Canonical SMILES: N#Cc1ccc(c(c1)C(F)(F)F)I
• InChI: InChI=1S/C8H3F3IN/c9-8(10,11)6-3-5(4-13)1-2-7(6)12/h1-3H
• InChIKey: CDGNBOWOOHEOEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-3-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-iodo-3-(trifluoromethyl)benzonitrile
• Synonyms: 5-Cyano-2-iodobenzotrifluoride; 4-Iodo-3-(trifluoromethyl)benzonitrile; 4-Cyano-2-(trifluoromethyl)iodobenzene; 4-Iodo-3-(trifluoromethyl)benzonitrile; 2-碘-5-氰基三氟甲苯; 4-碘-3-(三氟甲基)苯甲腈

Database IDs

• CAS Number: 161320-00-9
• MDL Number: MFCD08458134
• PubChem SID: 162087747
• PubChem CID: 22625194

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6361349
• LogD (pH = 7.4): 3.6361349
• Log P: 3.6361349
• Molar Refractivity: 51.1158 cm^3
• Polarizability: 18.913645 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C; 92-99 °C; 92-99°C
• Hydrophobicity(logP): 3.401

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 96%
• Empirical Formula (Hill Notation): C8H3F3IN

DETAILS

Sigma Aldrich - 678929

Packaging
1 g in glass bottle