2-chloro-4-methylbenzonitrile

• ChemBase ID: 68660
• Molecular Formular: C8H6ClN
• Molecular Mass: 151.59294
• Monoisotopic Mass: 151.01887688
• SMILES: C(#N)c1c(cc(cc1)C)Cl
• Canonical SMILES: N#Cc1ccc(cc1Cl)C
• InChI: InChI=1S/C8H6ClN/c1-6-2-3-7(5-10)8(9)4-6/h2-4H,1H3
• InChIKey: LKWQNMIDLFGETG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-methylbenzonitrile
• IUPAC Traditional name: 2-chloro-4-methylbenzonitrile
• Synonyms: 2-Chloro-4-methylbenzonitrile; 3-Chloro-4-cyanotoluene; 2-Chloro-4-methylbenzonitrile 98+%

Database IDs

• CAS Number: 21423-84-7
• MDL Number: MFCD03094672
• PubChem SID: 162034390
• PubChem CID: 319475

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.946808
• LogD (pH = 7.4): 2.946808
• Log P: 2.946808
• Molar Refractivity: 41.6256 cm^3
• Polarizability: 15.803082 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%