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

• ChemBase ID: 156367
• Molecular Formular: C12H15NO4
• Molecular Mass: 237.2518
• Monoisotopic Mass: 237.10010797
• SMILES: CC1(C(c2cccc(c2O1)OC(=O)NC)O)C
• Canonical SMILES: CNC(=O)Oc1cccc2c1OC(C2O)(C)C
• InChI: InChI=1S/C12H15NO4/c1-12(2)10(14)7-5-4-6-8(9(7)17-12)16-11(15)13-3/h4-6,10,14H,1-3H3,(H,13,15)
• InChIKey: RHSUJRQZTQNSLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl N-methylcarbamate
• IUPAC Traditional name: 3-hydroxycarbofuran
• Synonyms: Carbofuran-3-hydroxy solution; 2,3-Dihydro-2,2-dimethyl-3,7-benzofurandiol 7-(N-Methylcarbamate); Methylcarbamic Acid 2,3-Dihydro-3-hydroxy-2,2-dimethyl-7-benzofuranyl Ester; 2,3-Dihydro-2,2-dimethyl-3-hydroxy-7-benzofuranyl N-Methylcarbamate; 2,3-Dihydro-2,2-dimethyl-3-hydroxy-7-benzofuranyl Methylcarbamate; 2,3-Dihydro-3-hydroxy-2,2-dimethyl-7-benzofuranyl Methylcarbamate; 3-Hydroxy Carbofuran; Carbofuran-3-hydroxy; Carbofuran-3-hydroxy; 3-Hydroxycarbofuran; 3-羟基-呋喃丹 溶液; 3-羟基-呋喃丹

Database IDs

• CAS Number: 16655-82-6
• MDL Number: MFCD00143168
• Beilstein Number: 1383873
• PubChem SID: 24863599; 24894812; 162250505; 24862531
• PubChem CID: 27975

CALCULATED PROPERTIES

• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 12.995283
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.13101
• LogD (pH = 7.4): 1.131009
• Log P: 1.13101
• Molar Refractivity: 60.8011 cm^3
• Polarizability: 23.86209 Å^3

PROPERTIES

Physical Property

• Melting Point: 140-148 °C
• Flash Point: 25 °F; -4 °C

Safety Information

• RTECS: FB9500000
• European Hazard Symbols: Flammable (F); Highly toxic (T+); Irritant (Xi)
• UN Number: 1173; 2811
• German water hazard class: 1; 3
• Hazard Class: 3; 6.1
• Packing Group: 2
• Risk Statements: 11-36-66-67; 28
• Safety Statements: 16-26-33; 28-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300
• GHS Precautionary statements: P264-P301 + 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 1173 3/PG 2; UN 2811 6.1/PG 2
• Storage Temperature: -20°C; 2-8°C

Product Information

• Concentration: 10 ng/μL in ethyl acetate
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 50 mg
• Suitability: passes test for identity (NMR)
• Impurities: ≤2% water (Karl Fischer)
• Empirical Formula (Hill Notation): C12H15NO4

DETAILS

Sigma Aldrich - 37896

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Sigma Aldrich - 31759

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - H825040

3-Hydroxy Carbofuran is a metabolite of Carbofuran (C176590).

REFERENCES

• Pihlstrom, T., et al.: Anal. Bioanal. Chem., 389, 1773 (2007)
• Kovalczuk, T., et al.: Food Additives Contam., 25, 444 (2007)