azepan-1-yl(ethylsulfanyl)methanone

• ChemBase ID: 158125
• Molecular Formular: C9H17NOS
• Molecular Mass: 187.30238
• Monoisotopic Mass: 187.10308517
• SMILES: CCSC(=O)N1CCCCCC1
• Canonical SMILES: CCSC(=O)N1CCCCCC1
• InChI: InChI=1S/C9H17NOS/c1-2-12-9(11)10-7-5-3-4-6-8-10/h2-8H2,1H3
• InChIKey: DEDOPGXGGQYYMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: azepan-1-yl(ethylsulfanyl)methanone
• IUPAC Traditional name: jalan
• Synonyms: Molinate; 环草丹/禾草敌/草达灭

Database IDs

• CAS Number: 2212-67-1
• EC Number: 218-661-0
• MDL Number: MFCD00055352
• Beilstein Number: 1239196
• PubChem SID: 162252261
• PubChem CID: 16653

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3389492
• LogD (pH = 7.4): 2.3389492
• Log P: 2.3389492
• Molar Refractivity: 53.7194 cm^3
• Polarizability: 20.889647 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 100 °C; 212 °F

Safety Information

• RTECS: CM2625000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 20/22-40-43-48/22-50/53-62
• Safety Statements: 36/37-46-60-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H332-H351-H361f-H373-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 250 mg
• Empirical Formula (Hill Notation): C9H17NOS

DETAILS

Sigma Aldrich - 36171

Legal Information
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