4-hydroxy-2-methyl-5-(propan-2-yl)anilinium chloride

• ChemBase ID: 302450
• Molecular Formular: C10H15ClNO
• Molecular Mass: 200.6852
• Monoisotopic Mass: 200.08421679
• SMILES: Cc1cc(c(cc1[NH2+])C(C)C)O.[Cl-]
• Canonical SMILES: CC(c1cc([NH2+])c(cc1O)C)C.[Cl-]
• InChI: InChI=1S/C10H15NO.ClH/c1-6(2)8-5-9(11)7(3)4-10(8)12;/h4-6,12H,11H2,1-3H3;1H
• InChIKey: BBJYJPIOFSRDGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2-methyl-5-(propan-2-yl)anilinium chloride
• IUPAC Traditional name: 4-hydroxy-5-isopropyl-2-methylanilinium chloride
• Synonyms: 6-Aminothymol hydrochloride; 4-Amino-2-isopropyl-5-methylphenol hydrochloride; 6-氨基百里酚.盐酸盐

Database IDs

• CAS Number: 6321-11-5
• MDL Number: MFCD00035504
• Beilstein Number: 3700651

CALCULATED PROPERTIES

• Acid pKa: 10.969388
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.2908185
• LogD (pH = 7.4): 2.5933745
• Log P: 2.599185
• Molar Refractivity: 62.2021 cm^3
• Polarizability: 19.58417 Å^3
• Polar Surface Area: 47.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258-262°C

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: P280G-P305+P351+P338

Product Information

• Purity: 97%