2-chloro-N,N-dimethylaniline

• ChemBase ID: 10671
• Molecular Formular: C8H10ClN
• Molecular Mass: 155.6247
• Monoisotopic Mass: 155.05017701
• SMILES: c1ccc(c(c1)N(C)C)Cl
• Canonical SMILES: CN(c1ccccc1Cl)C
• InChI: InChI=1S/C8H10ClN/c1-10(2)8-6-4-3-5-7(8)9/h3-6H,1-2H3
• InChIKey: QDCPXCIPVQJVDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N,N-dimethylaniline
• IUPAC Traditional name: o-chloro-N,N-dimethylaniline
• Synonyms: 2-Chloro-N,N-dimethylaniline

Database IDs

• CAS Number: 698-01-1
• MDL Number: MFCD03452792
• PubChem SID: 160973978
• PubChem CID: 12772

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.685241
• LogD (pH = 7.4): 2.6853333
• Log P: 2.6853344
• Molar Refractivity: 45.2914 cm^3
• Polarizability: 17.013685 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70°C/7mm

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 97%