3-amino-2,4-dichlorophenol hydrochloride

• ChemBase ID: 294490
• Molecular Formular: C6H6Cl3NO
• Molecular Mass: 214.47694
• Monoisotopic Mass: 212.95149686
• SMILES: Oc1ccc(Cl)c(N)c1Cl.Cl
• Canonical SMILES: Clc1ccc(c(c1N)Cl)O.Cl
• InChI: InChI=1S/C6H5Cl2NO.ClH/c7-3-1-2-4(10)5(8)6(3)9;/h1-2,10H,9H2;1H
• InChIKey: MQWQWQBIVSVACH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2,4-dichlorophenol hydrochloride
• IUPAC Traditional name: 3-amino-2,4-dichlorophenol hydrochloride
• Synonyms: 2,4-Dichloro-3-aminophenol hydrochloride

Database IDs

• CAS Number: 61693-43-4
• MDL Number: MFCD04112751
• PubChem SID: 180680021
• PubChem CID: 19898117

CALCULATED PROPERTIES

• Acid pKa: 7.7281175
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0462844
• LogD (pH = 7.4): 1.8829771
• Log P: 2.0488439
• Molar Refractivity: 42.3489 cm^3
• Polarizability: 15.924529 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%