2,4-dichloro-5-methoxyaniline

• ChemBase ID: 41370
• Molecular Formular: C7H7Cl2NO
• Molecular Mass: 192.04258
• Monoisotopic Mass: 190.99046921
• SMILES: c1c(c(cc(c1Cl)OC)N)Cl
• Canonical SMILES: COc1cc(N)c(cc1Cl)Cl
• InChI: InChI=1S/C7H7Cl2NO/c1-11-7-3-6(10)4(8)2-5(7)9/h2-3H,10H2,1H3
• InChIKey: AJROJTARXSATEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-5-methoxyaniline
• IUPAC Traditional name: 2,4-dichloro-5-methoxyaniline
• Synonyms: 5-Amino-2,4-dichloroanisole; 4,5-Dichloro-m-anisidine; 4,6-Dichloro-m-anisidine; 2,4-Dichloro-5-methoxyaniline; 2,4-Dichloro-5-methoxyaniline; 2,4-二氯-5-甲氧基苯胺

Database IDs

• CAS Number: 98446-49-2
• MDL Number: MFCD00974410
• PubChem SID: 162046133
• PubChem CID: 1476636

CALCULATED PROPERTIES

• Acid pKa: 19.965225
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.194669
• LogD (pH = 7.4): 2.1947372
• Log P: 2.194738
• Molar Refractivity: 46.8312 cm^3
• Polarizability: 17.7997 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51 °C; 49-51°C; 50-51°C

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful/Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: X
• UN Number: UN2810
• 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: >95%; 98%