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13187-38-7 | 2,4,6-Cycloheptatrien-1-one, 5-chloro-2-methoxy-
CAS No: 13187-38-7 Catalog No: AG000ZV4 MDL No:
Product Description
Catalog Number:
AG000ZV4
Chemical Name:
2,4,6-Cycloheptatrien-1-one, 5-chloro-2-methoxy-
CAS Number:
13187-38-7
Molecular Formula:
C8H7ClO2
Molecular Weight:
170.5930
IUPAC Name:
5-chloro-2-methoxycyclohepta-2,4,6-trien-1-one
InChI:
InChI=1S/C8H7ClO2/c1-11-8-5-3-6(9)2-4-7(8)10/h2-5H,1H3
InChI Key:
DZWLFJSHGQBDIT-UHFFFAOYSA-N
SMILES:
COc1ccc(ccc1=O)Cl
Properties
Complexity:
261
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.013g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
170.592g/mol
Monoisotopic Mass:
170.013g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
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