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

• ChemBase ID: 126402
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: O=C(OC)Nc1nc2ccccc2[nH]1
• Canonical SMILES: COC(=O)Nc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13)
• InChIKey: TWFZGCMQGLPBSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-(1H-1,3-benzodiazol-2-yl)carbamate
• IUPAC Traditional name: carbendazim
• Synonyms: N-1H-Benzimidazol-2-yl-carbamic Acid Methyl Ester; 2-Benzimidazolecarbamic Acid Methyl Ester; BMC; MBC; BAS-3460; BAS-67054; CTR-6669; Albendazole Impurity E (EP),; Mercarzole; Carbendazole; Carbendazim; Carbendazim solution; BCM; Methyl 2-benzimidazolecarbamate; Methyl benzimidazol-2-ylcarbamate; Carbendazim; 2-benzimidazolecarbamic acid methyl ester; 多菌灵 溶液; 2-苯并咪唑氨基甲酸甲酯; 苯并咪唑-2-基氨基甲酸甲酯; 多菌灵

Database IDs

• CAS Number: 10605-21-7
• EC Number: 234-232-0
• MDL Number: MFCD00055390
• Beilstein Number: 649044
• PubChem SID: 24868840; 24863567; 162220736; 24869441
• PubChem CID: 25429
• CHEMBL: 70971
• Chemspider ID: 23741
• KEGG ID: C10897
• Unique Ingredient Identifier: H75J14AA89
• Wikipedia Title: Carbendazim

CALCULATED PROPERTIES

• Acid pKa: 9.699461
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7764353
• LogD (pH = 7.4): 1.7985264
• Log P: 1.8007555
• Molar Refractivity: 50.9284 cm^3
• Polarizability: 20.220243 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 8 mg/L in water; DMSO
• Apperance: Light gray powder; White Solid
• Melting Point: >300 °C(lit.); >300°C (dec.); 302-307 °C (decomposes)
• Flash Point: 11 °C; 51.8 °F
• pKa: 4.48

Safety Information

• Storage Condition: Refrigerator
• RTECS: DD6500000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 1230; 3077
• German water hazard class: 1; 3
• Hazard Class: 3; 9
• Packing Group: 2; 3
• Risk Statements: 11-23/24/25-39/23/24/25-52/53; 46-60-61-50/53
• Safety Statements: 16-36/37-45-61; 53-45-60-61; R
• GHS Pictograms: GHS02; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H301-H311-H331-H370; H340-H360FD-H410; H340-H360-H410
• GHS Precautionary statements: P201-P273-P308 + P313-P501; P210-P260-P280-P301 + P310-P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves, type P2 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, 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 1230 3/PG 2; UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Concentration: 100 ng/μL in methanol
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9H9N3O2

DETAILS

Sigma Aldrich - 378674

Packaging
100 g in poly bottle

Sigma Aldrich - 45368

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

Sigma Aldrich - 45826

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

Toronto Research Chemicals - C175900

Fungicide.

REFERENCES

• Zeng, Z., et al.: J. Agric. Food Chem., 44, 3374 (1996)
• Lewis, D., et al.: Xenobiotica, 28, 235 (1996)
• Hodgson, E., et al.: J. Biochem. Mol. Toxicol., 21, 182 (1996)