naphthalen-1-yl N-methylcarbamate

• ChemBase ID: 126400
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: O=C(Oc1cccc2ccccc12)NC
• Canonical SMILES: CNC(=O)Oc1cccc2c1cccc2
• InChI: InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)
• InChIKey: CVXBEEMKQHEXEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: naphthalen-1-yl N-methylcarbamate
• IUPAC Traditional name: carbaryl
• Synonyms: 1-Naphthalenol Methylcarbamate; 1-Naphtyl N-Methylcarbamate; ENT-23969; OMS-29; UC-7744; Carylderm; Derbac; Ravyon; 1-Naphthyl N-Methylcarbamate; 1-Naphthyl-N-methylcarbamate; Carbaryl; Carbaryl solution; Sevin; Carbaryl; 1-Naphthyl-N-methylcarbamate; Methyl-carbamic acid naphthalen-1-yl ester; Naphthalen-1-yl methylcarbamate; 1-萘基-N-甲基氨基甲酸酯; 西维因; 西维因 溶液; 1-萘基-N-甲基氨基甲酸酯

Database IDs

• CAS Number: 63-25-2
• EC Number: 200-555-0; 203-806-2
• MDL Number: MFCD00021467
• Beilstein Number: 1875862
• PubChem SID: 24862918; 162220734; 24879646; 24868839
• PubChem CID: 6129
• CHEBI ID: 3390
• CHEMBL: 46917
• Chemspider ID: 5899
• KEGG ID: D07613
• Unique Ingredient Identifier: R890C8J3N1
• Wikipedia Title: Carbaryl

CALCULATED PROPERTIES

• Acid pKa: 14.770017
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.460114
• LogD (pH = 7.4): 2.460114
• Log P: 2.460114
• Molar Refractivity: 57.214 cm^3
• Polarizability: 23.415827 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol; very low in water
• Apperance: Colorless crystalline solid; Off-White Solid
• Melting Point: 140-142°C; 142°C; 142-146 °C(lit.)
• Boiling Point: decomposes before boiling
• Flash Point: -.4 °F; -18 °C; 193–202 °C
• Density: 1.2 g/cm^3
• Hydrophobicity(logP): 2.385

Safety Information

• Storage Condition: Refrigerator
• RTECS: FC5950000
• European Hazard Symbols: Carc. Cat. 3; Dangerous for the environment (N); Flammable (F); Harmful (Xn); Nature polluting (N); Harmful (Xn)
• UN Number: 1145; 2757; 2811
• German water hazard class: 2; 3
• Hazard Class: 3; 6.1
• Packing Group: 2; 3
• Risk Statements: 11-38-50/53-65-67; 20/22-40-50; R20/22 R40 R50
• Safety Statements: 36/37-46-61; 9-16-25-33-60-61-62; S2 S22 S24 S36/37 S46 S61
• EU Index: 006-011-00-7
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H304-H315-H336-H410; H302 + H332-H351-H400
• GHS Precautionary statements: P210-P261-P273-P301 + P310-P331-P501; P273-P281
• 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; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1145 3/PG 2; UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: rat ... Faah(29347)

Product Information

• Purity: 95%; 95+%; 97%
• Concentration: 100 ng/μL in cyclohexane
• Grade: PESTANAL®, analytical standard
• Linear Formula: C10H7OCONHCH3

DETAILS

Sigma Aldrich - 559814

Packaging
25 g in glass bottle

Sigma Aldrich - 32055

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

Sigma Aldrich - 36856

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

Toronto Research Chemicals - C175895

Cholinesterase inhibitor. Ectoparasiticide.

REFERENCES

• Chauzat, M., et al.: Env. Entomol., 38, 514 (2009)
• Raut, P., et al.: Pestol., 33, 21 (2009)
• Henseler, R., et al.: Toxicol., 261, 9 (2009)
• Banerjee, K., et al.: J. Agric. Food Chem., 57, 4068 (2009)