3-chloro-N,2-dimethylaniline

• ChemBase ID: 28829
• Molecular Formular: C8H10ClN
• Molecular Mass: 155.6247
• Monoisotopic Mass: 155.05017701
• SMILES: c1(c(NC)cccc1Cl)C
• Canonical SMILES: CNc1cccc(c1C)Cl
• InChI: InChI=1S/C8H10ClN/c1-6-7(9)4-3-5-8(6)10-2/h3-5,10H,1-2H3
• InChIKey: XAEPSTFCZJTYLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N,2-dimethylaniline
• IUPAC Traditional name: 3-chloro-N,2-dimethylaniline
• Synonyms: 3-Chloro-N,2-dimethylaniline

Database IDs

• CAS Number: 41456-52-4
• MDL Number: MFCD10687534
• PubChem SID: 160992136
• PubChem CID: 14616899

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.542425
• LogD (pH = 7.4): 2.5632184
• Log P: 2.56349
• Molar Refractivity: 46.0978 cm^3
• Polarizability: 16.93322 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%