4-methylaniline; [(6-chloro-1H-indol-3-yl)oxy]phosphonic acid

• ChemBase ID: 156774
• Molecular Formular: C15H16ClN2O4P
• Molecular Mass: 354.725301
• Monoisotopic Mass: 354.05362131
• SMILES: Cc1ccc(cc1)N.c1cc2c(cc1Cl)[nH]cc2OP(=O)(O)O
• Canonical SMILES: Clc1ccc2c(c1)[nH]cc2OP(=O)(O)O.Cc1ccc(cc1)N
• InChI: InChI=1S/C8H7ClNO4P.C7H9N/c9-5-1-2-6-7(3-5)10-4-8(6)14-15(11,12)13;1-6-2-4-7(8)5-3-6/h1-4,10H,(H2,11,12,13);2-5H,8H2,1H3
• InChIKey: IUBOLLVEZYFKQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylaniline; [(6-chloro-1H-indol-3-yl)oxy]phosphonic acid
• IUPAC Traditional name: (6-chloro-1H-indol-3-yl)oxyphosphonic acid; P-toluidine
• Synonyms: 6-Chloro-3-indolyl phosphate p-toluidine salt

Database IDs

• CAS Number: 159954-33-3
• MDL Number: MFCD00216690
• PubChem SID: 162250911; 24854975
• PubChem CID: 192665

CALCULATED PROPERTIES

• Acid pKa: 1.73181
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.6670509
• LogD (pH = 7.4): -1.4277104
• Log P: 1.718622
• Molar Refractivity: 54.8031 cm^3
• Polarizability: 22.359068 Å^3
• Polar Surface Area: 82.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C8H7ClNO4P · C7H9N

DETAILS

Sigma Aldrich - 24908

Other Notes
Sales restrictions may apply