2,2-dimethyl-3-oxo-2,3-dihydro-1-benzofuran-7-yl N-methylcarbamate

• ChemBase ID: 157971
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: CC1(C(=O)c2cccc(c2O1)OC(=O)NC)C
• Canonical SMILES: CNC(=O)Oc1cccc2c1OC(C2=O)(C)C
• InChI: InChI=1S/C12H13NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6H,1-3H3,(H,13,15)
• InChIKey: WXNZYYXXILQTKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-oxo-2,3-dihydro-1-benzofuran-7-yl N-methylcarbamate
• IUPAC Traditional name: 2,2-dimethyl-3-oxo-1-benzofuran-7-yl N-methylcarbamate
• Synonyms: Carbofuran-3-keto; 3-酮呋喃丹

Database IDs

• CAS Number: 16709-30-1
• MDL Number: MFCD00155428
• Beilstein Number: 1581740
• PubChem SID: 24863598; 162252107
• PubChem CID: 27999

CALCULATED PROPERTIES

• Acid pKa: 14.76393
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5734727
• LogD (pH = 7.4): 1.5734727
• Log P: 1.5734727
• Molar Refractivity: 60.2779 cm^3
• Polarizability: 23.307858 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-185 °C
• Flash Point: >100 °C; >212 °F

Safety Information

• RTECS: FC2505000
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301
• GHS Precautionary statements: P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: -20°C

Product Information

• Grade: PESTANAL®, analytical standard
• Suitability: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C12H13NO4

DETAILS

Sigma Aldrich - 37895

Legal Information
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