dimethyl[(4-methylphenyl)sulfamoyl]amine

• ChemBase ID: 157174
• Molecular Formular: C9H14N2O2S
• Molecular Mass: 214.28466
• Monoisotopic Mass: 214.0775987
• SMILES: Cc1ccc(cc1)NS(=O)(=O)N(C)C
• Canonical SMILES: Cc1ccc(cc1)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C9H14N2O2S/c1-8-4-6-9(7-5-8)10-14(12,13)11(2)3/h4-7,10H,1-3H3
• InChIKey: UDCDOJQOXWCCSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[(4-methylphenyl)sulfamoyl]amine
• IUPAC Traditional name: dimethyl[(4-methylphenyl)sulfamoyl]amine
• Synonyms: N,N-Dimethyl-N′-tolylsulfonyldiamide; DMST solution; N,N-二甲基-N′-甲苯磺酰二胺; DMST 溶液

Database IDs

• CAS Number: 66840-71-9
• EC Number: 200-835-2
• MDL Number: MFCD00144200
• PubChem SID: 162251311
• PubChem CID: 738302

CALCULATED PROPERTIES

• Acid pKa: 11.680781
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.85110277
• LogD (pH = 7.4): 0.85108393
• Log P: 0.85110414
• Molar Refractivity: 56.3505 cm^3
• Polarizability: 22.611027 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 2 °C; 35.6 °F

Safety Information

• European Hazard Symbols: Flammable (F); Harmful (Xn)
• UN Number: 1230
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-20/21/22-36
• Safety Statements: 16-36/37
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H302-H312-H319-H332
• GHS Precautionary statements: P210-P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2

Product Information

• Concentration: 100 ng/μL in acetonitrile
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9H14N2O2S

DETAILS

Sigma Aldrich - 32958

Legal Information
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