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113679-27-9 | 1-Penten-3-ol, 1-(2,5-dichlorophenyl)-4,4-dimethyl-, (Z)- (9CI)
CAS No: 113679-27-9 Catalog No: AG0009AE MDL No:
Product Description
Catalog Number:
AG0009AE
Chemical Name:
1-Penten-3-ol, 1-(2,5-dichlorophenyl)-4,4-dimethyl-, (Z)- (9CI)
CAS Number:
113679-27-9
Molecular Formula:
C13H16Cl2O
Molecular Weight:
259.1715
IUPAC Name:
1-(2,5-dichlorophenyl)-4,4-dimethylpent-1-en-3-ol
InChI:
InChI=1S/C13H16Cl2O/c1-13(2,3)12(16)7-4-9-8-10(14)5-6-11(9)15/h4-8,12,16H,1-3H3
InChI Key:
KANMIOQVKWQXQR-UHFFFAOYSA-N
SMILES:
OC(C(C)(C)C)/C=C\c1cc(Cl)ccc1Cl
Properties
Complexity:
245
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
258.058g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
259.17g/mol
Monoisotopic Mass:
258.058g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
20.2A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
4.7
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