(2H3)methyl N-(1H-1,3-benzodiazol-2-yl)carbamate

• ChemBase ID: 157551
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: COC(=O)Nc1[nH]c2ccccc2n1
• 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: (^2H₃)methyl N-(1H-1,3-benzodiazol-2-yl)carbamate
• IUPAC Traditional name: (^2H₃)methyl N-(1H-1,3-benzodiazol-2-yl)carbamate
• Synonyms: Methyl-d3 2-benzimidazolecarbamate; Carbendazim-d3; 甲基-d3 2-苯并咪唑氨基甲酸酯; 多菌灵-d3

Database IDs

• CAS Number: 1255507-88-0
• MDL Number: MFCD17015247
• PubChem SID: 162251688
• PubChem CID: 71312538

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: 20.220245 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• German water hazard class: 3
• Risk Statements: 46-60-61-50/53
• Safety Statements: 53-45-60-61
• GHS Pictograms: GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H340-H360FD-H410
• GHS Precautionary statements: P201-P273-P308 + P313-P501

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C9D3H6N3O2

DETAILS

Sigma Aldrich - 32413

Legal Information
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