4-methylaniline; [(5-bromo-6-chloro-1H-indol-3-yl)oxy]phosphonic acid

• ChemBase ID: 106175
• Molecular Formular: C15H15BrClN2O4P
• Molecular Mass: 433.621361
• Monoisotopic Mass: 431.96413328
• SMILES: Cc1ccc(N)cc1.OP(=O)(O)Oc1c[nH]c2c1cc(Br)c(Cl)c2
• Canonical SMILES: Brc1cc2c(cc1Cl)[nH]cc2OP(=O)(O)O.Cc1ccc(cc1)N
• InChI: InChI=1S/C8H6BrClNO4P.C7H9N/c9-5-1-4-7(2-6(5)10)11-3-8(4)15-16(12,13)14;1-6-2-4-7(8)5-3-6/h1-3,11H,(H2,12,13,14);2-5H,8H2,1H3
• InChIKey: WUHVYTJTZAKPOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylaniline; [(5-bromo-6-chloro-1H-indol-3-yl)oxy]phosphonic acid
• IUPAC Traditional name: (5-bromo-6-chloro-1H-indol-3-yl)oxyphosphonic acid; P-toluidine
• Synonyms: 5-BROMO-6-CHLORO-3-INDOXYL PHOSPHATE, p-toluidine salt; Magenta™ phosphate; 5-Bromo-6-chloro-3-indolyl phosphate p-toluidine salt

Database IDs

• CAS Number: 6769-80-8
• MDL Number: MFCD00210023
• PubChem SID: 24850181; 24891853; 162087286
• PubChem CID: 192667

CALCULATED PROPERTIES

• Acid pKa: 1.7315202
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.10168007
• LogD (pH = 7.4): -0.65910155
• Log P: 2.4873745
• Molar Refractivity: 62.4259 cm^3
• Polarizability: 25.389336 Å^3
• Polar Surface Area: 82.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C, Desiccate, Protect from light
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C; 2-8°C

Product Information

• Purity: ~97% (HPLC); ≥95.0% (HPLC)
• Empirical Formula (Hill Notation): C8H6BrClNO4P · C7H9N

DETAILS

Sigma Aldrich - B5667

法律信息
Magenta is a trademark of Magenta Corp.

Sigma Aldrich - 16672

Legal Information
Magenta is a trademark of Magenta Corp.