2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one

• ChemBase ID: 126634
• Molecular Formular: C12H14ClNO2
• Molecular Mass: 239.69806
• Monoisotopic Mass: 239.07130637
• SMILES: Clc1ccccc1CN1OCC(C1=O)(C)C
• Canonical SMILES: O=C1N(OCC1(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
• InChIKey: KIEDNEWSYUYDSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
• IUPAC Traditional name: gamit
• Synonyms: Dimethazone; Clomazone; 2-((2-chlorophenyl)methyl)-4,4-dimethyl-3-isoxazolidinone; 2-((2-chlorophenyl)methyl)-4,4-dimethyl-3-isoxazolidinone; Clomazone; 异恶草酮

Database IDs

• CAS Number: 81777-89-1
• MDL Number: MFCD00072457
• Beilstein Number: 7480026
• PubChem SID: 24869825; 162220964
• PubChem CID: 54778
• CHEMBL: 1076356
• Chemspider ID: 49469
• KEGG ID: C11095
• Wikipedia Title: Clomazone

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.934027
• LogD (pH = 7.4): 2.934027
• Log P: 2.934027
• Molar Refractivity: 62.2427 cm^3
• Polarizability: 24.434645 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 157 °C; 314.6 °F

Safety Information

• RTECS: NY2977000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 20/22-36/38
• Safety Statements: 26-36
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H331
• GHS Precautionary statements: P261-P305 + P351 + P338-P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%; 98%
• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C12H14ClNO2

DETAILS

Sigma Aldrich - 46120

Legal Information
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