8-(phenylamino)naphthalene-1-sulfonic acid amine hydrate

• ChemBase ID: 151191
• Molecular Formular: C16H18N2O4S
• Molecular Mass: 334.39012
• Monoisotopic Mass: 334.09872807
• SMILES: c1ccc(cc1)Nc1cccc2c1c(ccc2)S(=O)(=O)O.N.O
• Canonical SMILES: OS(=O)(=O)c1cccc2c1c(ccc2)Nc1ccccc1.N.O
• InChI: InChI=1S/C16H13NO3S.H3N.H2O/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13;;/h1-11,17H,(H,18,19,20);1H3;1H2
• InChIKey: WCSOAGYLOWUTAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(phenylamino)naphthalene-1-sulfonic acid amine hydrate
• IUPAC Traditional name: phenyl-peri acid amine hydrate
• Synonyms: 8-Anilino-1-naphthalenesulfonic acid ammonium salt hydrate; 8-苯氨基-1-萘磺酸 铵盐 水合物

Database IDs

• CAS Number: 206659-00-9
• EC Number: 249-265-6
• MDL Number: MFCD07809526
• PubChem SID: 24852984; 162245348
• PubChem CID: 71311505

CALCULATED PROPERTIES

• Acid pKa: -2.0288842
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2071737
• LogD (pH = 7.4): 1.2071565
• Log P: 2.1060174
• Molar Refractivity: 81.6169 cm^3
• Polarizability: 33.139984 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242-244 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: C6H5NHC10H6SO3NH4 · xH2O

DETAILS

Sigma Aldrich - 216909

Packaging
250 g in poly bottle
5 g in glass bottle