(E)-N-(propan-2-yl)benzene-1-carbonimidoyl chloride

• ChemBase ID: 250387
• Molecular Formular: C10H12ClN
• Molecular Mass: 181.66198
• Monoisotopic Mass: 181.06582707
• SMILES: C(=N\C(C)C)(\c1ccccc1)/Cl
• Canonical SMILES: CC(/N=C(\c1ccccc1)/Cl)C
• InChI: InChI=1S/C10H12ClN/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3/b12-10+
• InChIKey: TTXCYBZMLPRJAS-ZRDIBKRKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-(propan-2-yl)benzene-1-carbonimidoyl chloride
• IUPAC Traditional name: (E)-N-isopropylbenzene-1-carbonimidoyl chloride
• Synonyms: N-isopropylbenzenecarboximidoyl chloride

Database IDs

• CAS Number: 6620-80-0
• MDL Number: MFCD07366397
• PubChem SID: 164306297
• PubChem CID: 7131025

CALCULATED PROPERTIES

• Polarizability: 20.242043 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1604598
• LogD (pH = 7.4): 3.1737075
• Log P: 3.173879
• Molar Refractivity: 53.2939 cm^3

PROPERTIES

Physical Property

• Melting Point: 286 - 288°C
• Hydrophobicity(logP): 3.589

Product Information

• Purity: 95%