but-3-yn-2-yl N-(3-chlorophenyl)carbamate

• ChemBase ID: 157990
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: CC(C#C)OC(=O)Nc1cccc(c1)Cl
• Canonical SMILES: C#CC(OC(=O)Nc1cccc(c1)Cl)C
• InChI: InChI=1S/C11H10ClNO2/c1-3-8(2)15-11(14)13-10-6-4-5-9(12)7-10/h1,4-8H,2H3,(H,13,14)
• InChIKey: ULBXWWGWDPVHAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-3-yn-2-yl N-(3-chlorophenyl)carbamate
• IUPAC Traditional name: chlorbufam
• Synonyms: 1-Methyl-2-propynyl N-(3-chlorophenyl)carbamate; Chlorbufam; 1-甲基-2-丙炔基 N-(3-氯苯基)氨基甲酸酯; 氯草灵

Database IDs

• CAS Number: 1967-16-4
• EC Number: 217-815-4
• MDL Number: MFCD00055302
• Beilstein Number: 4429630
• PubChem SID: 24868747; 162252126
• PubChem CID: 16073

CALCULATED PROPERTIES

• Acid pKa: 12.851697
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0789502
• LogD (pH = 7.4): 3.0789485
• Log P: 3.0789502
• Molar Refractivity: 59.3484 cm^3
• Polarizability: 22.219614 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: FD8575000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 61
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C11H10ClNO2

DETAILS

Sigma Aldrich - 45301

Legal Information
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