2-amino-4-chloro-3,5-dimethylphenol hydrochloride

• ChemBase ID: 31201
• Molecular Formular: C8H11Cl2NO
• Molecular Mass: 208.08504
• Monoisotopic Mass: 207.02176934
• SMILES: c1(c(c(cc(c1Cl)C)O)N)C.Cl
• Canonical SMILES: Cc1cc(O)c(c(c1Cl)C)N.Cl
• InChI: InChI=1S/C8H10ClNO.ClH/c1-4-3-6(11)8(10)5(2)7(4)9;/h3,11H,10H2,1-2H3;1H
• InChIKey: FQXYFSATLRRGRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-chloro-3,5-dimethylphenol hydrochloride
• IUPAC Traditional name: 2-amino-4-chloro-3,5-dimethylphenol hydrochloride
• Synonyms: 2-Amino-4-chloro-3,5-dimethyl-phenol hydrochloride

Database IDs

• MDL Number: MFCD11506553
• PubChem SID: 160994508
• PubChem CID: 16192990

CALCULATED PROPERTIES

• Acid pKa: 9.961982
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4567466
• LogD (pH = 7.4): 2.4702313
• Log P: 2.471642
• Molar Refractivity: 47.6265 cm^3
• Polarizability: 17.473356 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false