4-chlorobut-2-yn-1-yl N-(3-chlorophenyl)carbamate

• ChemBase ID: 158784
• Molecular Formular: C11H9Cl2NO2
• Molecular Mass: 258.10066
• Monoisotopic Mass: 257.00103389
• SMILES: c1cc(cc(c1)Cl)NC(=O)OCC#CCCl
• Canonical SMILES: ClCC#CCOC(=O)Nc1cccc(c1)Cl
• InChI: InChI=1S/C11H9Cl2NO2/c12-6-1-2-7-16-11(15)14-10-5-3-4-9(13)8-10/h3-5,8H,6-7H2,(H,14,15)
• InChIKey: MCOQHIWZJUDQIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chlorobut-2-yn-1-yl N-(3-chlorophenyl)carbamate
• IUPAC Traditional name: barban
• Synonyms: Barban; 燕麦灵

Database IDs

• CAS Number: 101-27-9
• EC Number: 202-930-4
• MDL Number: MFCD00045297
• Beilstein Number: 2376181
• PubChem SID: 24899240; 162252919
• PubChem CID: 7551

CALCULATED PROPERTIES

• Acid pKa: 12.861889
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5726259
• LogD (pH = 7.4): 3.5726244
• Log P: 3.5726259
• Molar Refractivity: 65.2561 cm^3
• Polarizability: 24.103678 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: FD7700000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-43-50/53
• Safety Statements: 24-36/37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H410
• GHS Precautionary statements: P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: analytical standard
• Packaging: ampule of 100 mg
• Empirical Formula (Hill Notation): C11H9Cl2NO2