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Also known as: 92878-95-0, Ec 618-883-1, Schembl5099839, Dtxsid00535665, Bcp31074, Ex-a4058
Molecular Formula
C10H12ClNO4
Molecular Weight
245.66  g/mol
InChI Key
JHFBALWBVABSLF-UHFFFAOYSA-N

CAS 92878-95-0
1 2D Structure

CAS 92878-95-0

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
2-(3-chloropropoxy)-1-methoxy-4-nitrobenzene
2.1.2 InChI
InChI=1S/C10H12ClNO4/c1-15-9-4-3-8(12(13)14)7-10(9)16-6-2-5-11/h3-4,7H,2,5-6H2,1H3
2.1.3 InChI Key
JHFBALWBVABSLF-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC1=C(C=C(C=C1)[N+](=O)[O-])OCCCCl
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 92878-95-0

2. Ec 618-883-1

3. Schembl5099839

4. Dtxsid00535665

5. Bcp31074

6. Ex-a4058

7. Zinc22162705

8. Akos000136933

9. Ac-23992

10. Ft-0687616

11. 2(3-chloropropoxy)-1-methoxy-4-nitrobenzene

12. 878c950

2.3 Create Date
2007-02-08
3 Chemical and Physical Properties
Molecular Weight 245.66 g/mol
Molecular Formula C10H12ClNO4
XLogP33.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass245.0454856 g/mol
Monoisotopic Mass245.0454856 g/mol
Topological Polar Surface Area64.3 Ų
Heavy Atom Count16
Formal Charge0
Complexity221
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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