4-methoxyanilinium chloride

• ChemBase ID: 109805
• Molecular Formular: C7H9ClNO
• Molecular Mass: 158.60546
• Monoisotopic Mass: 158.03726659
• SMILES: [Cl-].COc1ccc([NH2+])cc1
• Canonical SMILES: COc1ccc(cc1)[NH2+].[Cl-]
• InChI: InChI=1S/C7H9NO.ClH/c1-9-7-4-2-6(8)3-5-7;/h2-5H,8H2,1H3;1H
• InChIKey: VQYJLACQFYZHCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxyanilinium chloride
• IUPAC Traditional name: 4-methoxyanilinium chloride
• Synonyms: p-ANISIDINE HCl

Database IDs

• CAS Number: 104-94-9
• EC Number: 243-657-0
• PubChem SID: 162095201
• PubChem CID: 30085

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8393778
• LogD (pH = 7.4): 0.984442
• Log P: 0.9866486
• Molar Refractivity: 47.4524 cm^3
• Polarizability: 14.279476 Å^3
• Polar Surface Area: 36.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: BZ6500000
• European Hazard Symbols: Toxic (T)
• Risk Statements: R:45
• Safety Statements: S:28-36/37/39-45-53

DETAILS

MP Biomedicals - 05212637

MP Biomedicals Rare Chemical collection