methylamino N-[3,3-dimethyl-1-(methylsulfanyl)butan-2-ylidene]carbamate

• ChemBase ID: 156578
• Molecular Formular: C9H18N2O2S
• Molecular Mass: 218.31642
• Monoisotopic Mass: 218.10889883
• SMILES: CC(C)(C)/C(=N\C(=O)ONC)/CSC
• Canonical SMILES: CSC/C(=N/C(=O)ONC)/C(C)(C)C
• InChI: InChI=1S/C9H18N2O2S/c1-9(2,3)7(6-14-5)11-8(12)13-10-4/h10H,6H2,1-5H3
• InChIKey: AGBTZYDUBVIKEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methylamino N-[3,3-dimethyl-1-(methylsulfanyl)butan-2-ylidene]carbamate
• IUPAC Traditional name: methylamino N-[3,3-dimethyl-1-(methylsulfanyl)butan-2-ylidene]carbamate
• Synonyms: Thiofanox; 久效威

Database IDs

• CAS Number: 39196-18-4
• EC Number: 254-346-4
• MDL Number: MFCD00055322
• PubChem SID: 162250715
• PubChem CID: 71312336

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.375898
• LogD (pH = 7.4): 2.3911746
• Log P: 2.391373
• Molar Refractivity: 69.3389 cm^3
• Polarizability: 23.39646 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: EL8200000
• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 27/28-50/53
• Safety Statements: 27-36/37-45-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H410
• GHS Precautionary statements: P264-P273-P280-P301 + P310-P302 + P350-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 1

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9H18N2O2S

DETAILS

Sigma Aldrich - 45314

Legal Information
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