4-chloro-2,5-dimethylaniline

• ChemBase ID: 18475
• Molecular Formular: C8H10ClN
• Molecular Mass: 155.6247
• Monoisotopic Mass: 155.05017701
• SMILES: Nc1c(cc(c(c1)C)Cl)C
• Canonical SMILES: Cc1cc(Cl)c(cc1N)C
• InChI: InChI=1S/C8H10ClN/c1-5-4-8(10)6(2)3-7(5)9/h3-4H,10H2,1-2H3
• InChIKey: POEANWWEPFQEEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2,5-dimethylaniline
• IUPAC Traditional name: 4-chloro-2,5-dimethylaniline
• Synonyms: 4-Chloro-2,5-xylidine; 4-Chloro-2,5-dimethylaniline; 4-Chloro-2,5-dimethylaniline; 4-氯-2,5-二甲基苯胺

Database IDs

• CAS Number: 20782-94-9
• MDL Number: MFCD08445705
• PubChem SID: 160981782
• PubChem CID: 12338307

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7693737
• LogD (pH = 7.4): 2.7751334
• Log P: 2.7752073
• Molar Refractivity: 45.6456 cm^3
• Polarizability: 16.844164 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91-93°C; 94-96°C

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%; 98%