4-iodo-2-(trifluoromethyl)benzonitrile

• ChemBase ID: 94983
• Molecular Formular: C8H3F3IN
• Molecular Mass: 297.0157996
• Monoisotopic Mass: 296.92623176
• SMILES: N#Cc1c(cc(cc1)I)C(F)(F)F
• Canonical SMILES: N#Cc1ccc(cc1C(F)(F)F)I
• InChI: InChI=1S/C8H3F3IN/c9-8(10,11)7-3-6(12)2-1-5(7)4-13/h1-3H
• InChIKey: RBRTXKYFMXVIER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-2-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-iodo-2-(trifluoromethyl)benzonitrile
• Synonyms: 2-Cyano-5-iodobenzotrifluoride; 4-Iodo-2-(trifluoromethyl)benzonitrile; 4-Cyano-3-(trifluoromethyl)iodobenzene; 4-Iodo-2-(trifluoromethyl)benzonitrile; 4-碘-2-(三氟甲基)苯腈; 2-氰基-5-碘三氟甲苯

Database IDs

• CAS Number: 101066-87-9
• MDL Number: MFCD08458091
• PubChem SID: 24885454; 162081634
• PubChem CID: 16218337

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: 18.91257 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50-55 °C; 50-55°C
• Flash Point: >110 °C; >110°C; >230 °F

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Harmful (Xn)
• UN Number: 3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3439 6.1/PG 3

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H3F3IN

DETAILS

Sigma Aldrich - 678759

Packaging
1 g in glass bottle