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2-bromo-4,5-dimethylphenyl N-(5-chloro-2-methoxyphenyl)carbamate

PubChem CID
4449470
Structure
2-bromo-4,5-dimethylphenyl N-(5-chloro-2-methoxyphenyl)carbamate_small.png
2-bromo-4,5-dimethylphenyl N-(5-chloro-2-methoxyphenyl)carbamate_3D_Structure.png
Molecular Formula
Synonyms
  • 2-bromo-4,5-dimethylphenyl N-(5-chloro-2-methoxyphenyl)carbamate
  • AKOS024431459
Molecular Weight
384.6 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-09-15
  • Modify:
    2025-01-18

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-bromo-4,5-dimethylphenyl N-(5-chloro-2-methoxyphenyl)carbamate.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2-bromo-4,5-dimethylphenyl) N-(5-chloro-2-methoxyphenyl)carbamate
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/C16H15BrClNO3/c1-9-6-12(17)15(7-10(9)2)22-16(20)19-13-8-11(18)4-5-14(13)21-3/h4-8H,1-3H3,(H,19,20)
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

WYDLJMVANNNZDA-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC1=CC(=C(C=C1C)Br)OC(=O)NC2=C(C=CC(=C2)Cl)OC
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C16H15BrClNO3
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
384.6 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
5.1
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
382.99238 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
382.99238 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
47.6 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
22
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
384
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2011.04.04)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

1 of 2
Instrument Name
BRUKER AC-300
Source of Sample
Aldrich Chemical Company, Inc., Milwaukee, Wisconsin
Copyright
Copyright © 1991-2024 John Wiley & Sons, Inc. All Rights Reserved.
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2 of 2
Instrument Name
Varian CFT-20
Copyright
Copyright © 2009-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.1.2 13C NMR Spectra

Source of Sample
Aldrich Chemical Company, Inc., Milwaukee, Wisconsin
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.2 IR Spectra

4.2.1 FTIR Spectra

Technique
KBr WAFER
Source of Sample
Aldrich Chemical Company, Inc., Milwaukee, Wisconsin
Copyright
Copyright © 1980, 1981-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Information Sources

  1. SpectraBase
    5-CHLORO-2-METHOXYCARBANILIC ACID, 6-BROMO-3,4-XYLYL ESTER
    https://spectrabase.com/spectrum/9lOID3bjhMv
    5-chloro-2-methoxycarbanilic acid, 6-bromo-3,4-xylyl ester
    https://spectrabase.com/spectrum/HHK5UYiR7tn
    5-CHLORO-2-METHOXYCARBANILIC ACID, 6-BROMO-3,4-XYLYL ESTER
    https://spectrabase.com/spectrum/IEoghdMiLZA
    5-CHLORO-2-METHOXYCARBANILIC ACID, 6-BROMO-3,4-XYLYL ESTER
    https://spectrabase.com/spectrum/FcLjN92OelV
  2. PubChem
CONTENTS