ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)phenyl]prop-2-enoate

• ChemBase ID: 158245
• Molecular Formular: C19H17Cl2NO4
• Molecular Mass: 394.24858
• Monoisotopic Mass: 393.05346339
• SMILES: CCOC(=O)/C(=C/c1cc(ccc1Cl)N1C(=O)C2=C(C1=O)CCCC2)/Cl
• Canonical SMILES: CCOC(=O)/C(=C/c1cc(ccc1Cl)N1C(=O)C2=C(C1=O)CCCC2)/Cl
• InChI: InChI=1S/C19H17Cl2NO4/c1-2-26-19(25)16(21)10-11-9-12(7-8-15(11)20)22-17(23)13-5-3-4-6-14(13)18(22)24/h7-10H,2-6H2,1H3
• InChIKey: NNKKTZOEKDFTBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-2,3,4,5,6,7-hexahydro-1H-isoindol-2-yl)phenyl]prop-2-enoate
• IUPAC Traditional name: ethyl 2-chloro-3-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)phenyl]prop-2-enoate
• Synonyms: cis-Ethyl 2-chloro-3-[2-chloro-5-(1,3,4,5,6,7-hexahydro-1,3-dioxo-2H-isoindol-2-yl)phenyl]-2-propenoate; Cinidon-ethyl; 顺-乙基2-氯-3-[2-氯-5-(1,3,4,5,6,7-六氢-1,3-二氧-2H-异吲哚-2-基)苯基]-2-丙烯酸酯; 吲哚酮草酯

Database IDs

• CAS Number: 142891-20-1
• MDL Number: MFCD03095703
• Beilstein Number: 8446817
• PubChem SID: 24870054; 162252381
• PubChem CID: 5851439

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.3541164
• Log P: 4.354117
• Molar Refractivity: 100.2554 cm^3
• Polarizability: 38.226925 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.354096

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 43-50/53
• Safety Statements: 36/37-60-61
• GHS Pictograms: GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H351-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: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C19H17Cl2NO4

DETAILS

Sigma Aldrich - 46336

Legal Information
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