methyl N-[1-(butylcarbamoyl)-1H-1,3-benzodiazol-2-yl]carbamate

• ChemBase ID: 126063
• Molecular Formular: C14H18N4O3
• Molecular Mass: 290.31772
• Monoisotopic Mass: 290.13789046
• SMILES: O=C(n1c2ccccc2nc1NC(=O)OC)NCCCC
• Canonical SMILES: CCCCNC(=O)n1c(NC(=O)OC)nc2c1cccc2
• InChI: InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)
• InChIKey: RIOXQFHNBCKOKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-[1-(butylcarbamoyl)-1H-1,3-benzodiazol-2-yl]carbamate
• IUPAC Traditional name: benomyl
• Synonyms: Benomyl; Benomyl; Methyl 1-(butylcarbamoyl)-2-benzimidazolecarbamate; Benomyl; Methyl 1-(butylcarbamoyl)-2-benzimidazolecarbamate; 1-(butylcarbamoyl)-2-benzimidazolecarbamic acid methyl ester; 1-正丁氨基甲酰-2-苯并咪唑氨基甲酸甲酯; 苯菌灵; 苯菌灵; 1-正丁氨基甲酰-2-苯并咪唑氨基甲酸甲酯

Database IDs

• CAS Number: 17804-35-2
• EC Number: 241-775-7
• MDL Number: MFCD00084636
• Beilstein Number: 825455
• PubChem SID: 24868800; 24863827; 24899170; 162220404
• PubChem CID: 28780
• CHEBI ID: 3015
• CHEMBL: 327919
• Chemspider ID: 26771
• KEGG ID: C10896
• Unique Ingredient Identifier: TLW21058F5
• Wikipedia Title: Benomyl

CALCULATED PROPERTIES

• Acid pKa: 10.455369
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3345873
• LogD (pH = 7.4): 2.3342311
• Log P: 2.3345942
• Molar Refractivity: 77.6457 cm^3
• Polarizability: 30.632154 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); 290 °C

Safety Information

• RTECS: DD6475000
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 46-60-61-37/38-43-50/53
• Safety Statements: 53-45-60-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H317-H335-H340-H360FD-H410; H315-H317-H335-H340-H360-H410
• GHS Precautionary statements: P201-P261-P273-P280-P308 + P313-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges; 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 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95%; 97%
• Grade: analytical standard; PESTANAL®, analytical standard
• Packaging: ampule of 100 mg
• Suitability: suitable for 631 per US EPA
• Empirical Formula (Hill Notation): C14H18N4O3

DETAILS

Sigma Aldrich - 381586

Packaging
5, 25 g in poly bottle

Sigma Aldrich - 45339

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