4-methylbenzene-1-sulfonic acid; morpholine

• ChemBase ID: 152534
• Molecular Formular: C11H17NO4S
• Molecular Mass: 259.32198
• Monoisotopic Mass: 259.08782903
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.C1COCCN1
• Canonical SMILES: C1CNCCO1.Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C7H8O3S.C4H9NO/c1-6-2-4-7(5-3-6)11(8,9)10;1-3-6-4-2-5-1/h2-5H,1H3,(H,8,9,10);5H,1-4H2
• InChIKey: LYWVNPSVLAFTFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid; morpholine
• IUPAC Traditional name: morpholine; toluenesulfonic acid
• Synonyms: p-Toluenesulfonic acid morpholine salt; Curing Agent C Fluka; 对甲苯磺酸 吗啉盐; 固化剂 C Fluka

Database IDs

• CAS Number: 13732-62-2
• EC Number: 237-301-3
• MDL Number: MFCD00072580
• Beilstein Number: 4042738
• PubChem SID: 162246679
• PubChem CID: 83691

CALCULATED PROPERTIES

• Acid pKa: -2.1372879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 41.7217 cm^3
• Polarizability: 16.707253 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-126 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95.0% (NT)
• Empirical Formula (Hill Notation): C7H8O3S · C4H9NO

DETAILS

Sigma Aldrich - 28270

Other Notes
Effective additive to reduce checking during hardening of paint films.1
Packaging
500 g in poly bottle