6-amino-2,4-dichloro-3-methylphenol

• ChemBase ID: 295498
• Molecular Formular: C7H7Cl2NO
• Molecular Mass: 192.04258
• Monoisotopic Mass: 190.99046921
• SMILES: Cc1c(cc(c(c1Cl)O)N)Cl
• Canonical SMILES: Nc1cc(Cl)c(c(c1O)Cl)C
• InChI: InChI=1S/C7H7Cl2NO/c1-3-4(8)2-5(10)7(11)6(3)9/h2,11H,10H2,1H3
• InChIKey: QDOGSLSGLUTSQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2,4-dichloro-3-methylphenol
• IUPAC Traditional name: 6-amino-2,4-dichloro-3-methylphenol
• Synonyms: 6-Amino-2,4-dichloro-m-cresol; 2-Amino-4,6-dichloro-5-methylphenol; 2-氨基-4,6-二氯-5-甲基苯酚

Database IDs

• CAS Number: 40677-44-9
• EC Number: 255-033-5
• MDL Number: MFCD00071776
• PubChem SID: 180681029
• PubChem CID: 170224

CALCULATED PROPERTIES

• Acid pKa: 8.380406
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.5577698
• LogD (pH = 7.4): 2.5190423
• Log P: 2.5622654
• Molar Refractivity: 47.3901 cm^3
• Polarizability: 17.667744 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%