C-(1,3-dioxolan-2-yl)benzenecarbonimidoyl cyanide

• ChemBase ID: 157983
• Molecular Formular: C12H12N2O3
• Molecular Mass: 232.23528
• Monoisotopic Mass: 232.08479225
• SMILES: c1ccc(cc1)/C(=N/OCC1OCCO1)/C#N
• Canonical SMILES: N#C/C(=N\OCC1OCCO1)/c1ccccc1
• InChI: InChI=1S/C12H12N2O3/c13-8-11(10-4-2-1-3-5-10)14-17-9-12-15-6-7-16-12/h1-5,12H,6-7,9H2
• InChIKey: WFVUIONFJOAYPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: C-(1,3-dioxolan-2-yl)benzenecarbonimidoyl cyanide
• IUPAC Traditional name: C-(1,3-dioxolan-2-yl)benzenecarbonimidoyl cyanide
• Synonyms: Oxabetrinil; 解草腈

Database IDs

• CAS Number: 74782-23-3
• MDL Number: MFCD00078739
• PubChem SID: 162252119; 24862264
• PubChem CID: 9576081

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1629417
• LogD (pH = 7.4): 2.1629455
• Log P: 2.1629457
• Molar Refractivity: 60.3946 cm^3
• Polarizability: 23.310013 Å^3
• Polar Surface Area: 63.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 100 °C; 212 °F

Safety Information

• RTECS: CY1709000
• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2811
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26
• Safety Statements: 24/25-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H330
• GHS Precautionary statements: P260-P284-P310
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H12N2O3

DETAILS

Sigma Aldrich - 36183

Legal Information
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