4-chloro-N,N-dimethylaniline

• ChemBase ID: 78264
• Molecular Formular: C8H10ClN
• Molecular Mass: 155.6247
• Monoisotopic Mass: 155.05017701
• SMILES: N(c1ccc(cc1)Cl)(C)C
• Canonical SMILES: CN(c1ccc(cc1)Cl)C
• InChI: InChI=1S/C8H10ClN/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,1-2H3
• InChIKey: IONGEXNDPXANJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N,N-dimethylaniline
• IUPAC Traditional name: 4-chloro-(dimethyl)aniline
• Synonyms: N-(4-Chlorophenyl)-N,N-dimethylamine; 4-Chloro-N,N-dimethylaniline

Database IDs

• CAS Number: 698-69-1
• MDL Number: MFCD07780200
• PubChem SID: 162043048
• PubChem CID: 136530

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6617007
• LogD (pH = 7.4): 2.6850286
• Log P: 2.6853344
• Molar Refractivity: 45.2914 cm^3
• Polarizability: 16.998 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32-37°C
• Boiling Point: 114-115°C/12mm
• Density: 1.049
• Refractive Index: 1.53

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold