4-chloro-2-[(dimethylhydrazin-1-ylidene)methyl]phenol

• ChemBase ID: 84149
• Molecular Formular: C9H11ClN2O
• Molecular Mass: 198.64944
• Monoisotopic Mass: 198.05599066
• SMILES: N(=C\c1cc(ccc1O)Cl)/N(C)C
• Canonical SMILES: CN(/N=C/c1cc(Cl)ccc1O)C
• InChI: InChI=1S/C9H11ClN2O/c1-12(2)11-6-7-5-8(10)3-4-9(7)13/h3-6,13H,1-2H3
• InChIKey: AQTCJZXPKUPBKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-[(dimethylhydrazin-1-ylidene)methyl]phenol
• IUPAC Traditional name: 4-chloro-2-[(dimethylhydrazin-1-ylidene)methyl]phenol
• Synonyms: 5-Chloro-2-hydroxybenzaldehyde 1,1-dimethylhydrazone

Database IDs

• MDL Number: MFCD00662300
• PubChem SID: 162071265
• PubChem CID: 5709475

CALCULATED PROPERTIES

• Acid pKa: 8.228876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8667223
• LogD (pH = 7.4): 1.8085556
• Log P: 1.8681835
• Molar Refractivity: 54.5782 cm^3
• Polarizability: 20.467476 Å^3
• Polar Surface Area: 35.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful