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874889-09-5 | 1-Benzoxepin-4-carboxylic acid, 7,8-dichloro-2,3-dihydro-, methyl ester
CAS No: 874889-09-5 Catalog No: AG004I1U MDL No:
Product Description
Catalog Number:
AG004I1U
Chemical Name:
1-Benzoxepin-4-carboxylic acid, 7,8-dichloro-2,3-dihydro-, methyl ester
CAS Number:
874889-09-5
Molecular Formula:
C12H10Cl2O3
Molecular Weight:
273.1120
IUPAC Name:
methyl 7,8-dichloro-2,3-dihydro-1-benzoxepine-4-carboxylate
InChI:
InChI=1S/C12H10Cl2O3/c1-16-12(15)7-2-3-17-11-6-10(14)9(13)5-8(11)4-7/h4-6H,2-3H2,1H3
InChI Key:
SOQLJFUEBFUEKS-UHFFFAOYSA-N
SMILES:
COC(=O)C1=Cc2cc(Cl)c(cc2OCC1)Cl
Properties
Complexity:
330
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
272.001g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
273.109g/mol
Monoisotopic Mass:
272.001g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
35.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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