4-chloro-2-methoxy-5-methylbenzonitrile

• ChemBase ID: 53014
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: C(#N)c1c(cc(c(c1)C)Cl)OC
• Canonical SMILES: COc1cc(Cl)c(cc1C#N)C
• InChI: InChI=1S/C9H8ClNO/c1-6-3-7(5-11)9(12-2)4-8(6)10/h3-4H,1-2H3
• InChIKey: HDIVCVJDAHCNJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methoxy-5-methylbenzonitrile
• IUPAC Traditional name: 4-chloro-2-methoxy-5-methylbenzonitrile
• Synonyms: 4-Chloro-2-methoxy-5-methylbenzonitrile

Database IDs

• CAS Number: 755027-31-7
• MDL Number: MFCD09999869
• PubChem SID: 162057777
• PubChem CID: 49757977

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.789137
• LogD (pH = 7.4): 2.789137
• Log P: 2.789137
• Molar Refractivity: 48.0888 cm^3
• Polarizability: 18.3217 Å^3
• Polar Surface Area: 33.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%