N-(3-chlorophenyl)-N-(2-oxooxolan-3-yl)cyclopropanecarboxamide

• ChemBase ID: 157850
• Molecular Formular: C14H14ClNO3
• Molecular Mass: 279.71886
• Monoisotopic Mass: 279.06622099
• SMILES: c1cc(cc(c1)Cl)N(C1CCOC1=O)C(=O)C1CC1
• Canonical SMILES: O=C1OCCC1N(C(=O)C1CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C14H14ClNO3/c15-10-2-1-3-11(8-10)16(13(17)9-4-5-9)12-6-7-19-14(12)18/h1-3,8-9,12H,4-7H2
• InChIKey: KRZUZYJEQBXUIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)-N-(2-oxooxolan-3-yl)cyclopropanecarboxamide
• IUPAC Traditional name: cyprofuram
• Synonyms: Cyprofuram; 酯菌胺

Database IDs

• CAS Number: 69581-33-5
• EC Number: 274-050-9
• MDL Number: MFCD00078634
• PubChem SID: 162251986; 24868887
• PubChem CID: 50590

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1831317
• LogD (pH = 7.4): 2.1831317
• Log P: 2.1831317
• Molar Refractivity: 69.7363 cm^3
• Polarizability: 27.487316 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: GZ1016000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21-25-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H410
• GHS Precautionary statements: P273-P280-P301 + P310-P501
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C14H14ClNO3

DETAILS

Sigma Aldrich - 45413

Legal Information
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