2-(2-chloro-1-methoxyethoxy)phenyl N-methylcarbamate

• ChemBase ID: 157504
• Molecular Formular: C11H14ClNO4
• Molecular Mass: 259.68616
• Monoisotopic Mass: 259.06113561
• SMILES: CNC(=O)Oc1ccccc1OC(CCl)OC
• Canonical SMILES: CNC(=O)Oc1ccccc1OC(CCl)OC
• InChI: InChI=1S/C11H14ClNO4/c1-13-11(14)17-9-6-4-3-5-8(9)16-10(7-12)15-2/h3-6,10H,7H2,1-2H3,(H,13,14)
• InChIKey: PITWUHDDNUVBPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloro-1-methoxyethoxy)phenyl N-methylcarbamate
• IUPAC Traditional name: cloethocarb
• Synonyms: 2-[(RS)-2-Chloro-1-methoxyethoxy]phenyl N-methylcarbamate; Cloethocarb; 2-[(RS)-2-氯-1-甲氧基乙氧基]苯基N-甲基氨基甲酸酯; 除线威

Database IDs

• CAS Number: 51487-69-5
• EC Number: 257-236-4
• MDL Number: MFCD01707655
• Beilstein Number: 2219139
• PubChem SID: 162251641
• PubChem CID: 40032

CALCULATED PROPERTIES

• Acid pKa: 14.764055
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2563584
• LogD (pH = 7.4): 2.2563584
• Log P: 2.2563584
• Molar Refractivity: 62.3514 cm^3
• Polarizability: 24.706425 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25
• Safety Statements: 45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H300
• GHS Precautionary statements: P264-P301 + P310
• Storage Temperature: -20°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C11H14ClNO4

DETAILS

Sigma Aldrich - 32588

Legal Information
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