3-iodo-4-methylbenzonitrile

• ChemBase ID: 88290
• Molecular Formular: C8H6IN
• Molecular Mass: 243.04441
• Monoisotopic Mass: 242.9544972
• SMILES: N#Cc1ccc(c(c1)I)C
• Canonical SMILES: N#Cc1ccc(c(c1)I)C
• InChI: InChI=1S/C8H6IN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3
• InChIKey: YGXPQBKQVKASBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-4-methylbenzonitrile
• IUPAC Traditional name: 3-iodo-4-methylbenzonitrile
• Synonyms: 4-Cyano-2-iodotoluene; 3-Iodo-4-methylbenzonitrile; 3-Iodo-4-methylbenzonitrile; 3-碘-4-甲基苯甲腈

Database IDs

• CAS Number: 42872-79-7
• MDL Number: MFCD06797817
• PubChem SID: 24883192; 162075267
• PubChem CID: 12129621

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2717078
• LogD (pH = 7.4): 3.2717078
• Log P: 3.2717078
• Molar Refractivity: 50.1833 cm^3
• Polarizability: 19.051855 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 55-58 °C(lit.); 55-58°C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• Safety Statements: 36/37
• 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: 97%
• Linear Formula: IC6H3(CH3)CN

DETAILS

Sigma Aldrich - 642401

Packaging
25 g in glass bottle