4-chloro-2-[(dimethylamino)methyl]-6-methylphenol

• ChemBase ID: 43205
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: c1(c(c(cc(c1)Cl)C)O)CN(C)C
• Canonical SMILES: CN(Cc1cc(Cl)cc(c1O)C)C
• InChI: InChI=1S/C10H14ClNO/c1-7-4-9(11)5-8(10(7)13)6-12(2)3/h4-5,13H,6H2,1-3H3
• InChIKey: JEUQZLJVJCKHJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(dimethylamino)methyl]-6-methylphenol
• IUPAC Traditional name: 4-chloro-2-[(dimethylamino)methyl]-6-methylphenol
• Synonyms: 4-Chloro-2-[(dimethylamino)methyl]-6-methylphenol; 4-Chloro-2-[(dimethylamino)methyl]-6-methylbenzenol

Database IDs

• MDL Number: MFCD08443991
• PubChem SID: 162047968
• PubChem CID: 418728

CALCULATED PROPERTIES

• Acid pKa: 8.080501
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.38177446
• LogD (pH = 7.4): 1.2144152
• Log P: 1.7928143
• Molar Refractivity: 56.4276 cm^3
• Polarizability: 21.599546 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%