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1004701-68-1 | 4-[(3,5-dimethylisoxazol-4-yl)methoxy]benzonitrile
CAS No: 1004701-68-1 Catalog No: AG00JDIF MDL No:MFCD10765624
Product Description
Catalog Number:
AG00JDIF
Chemical Name:
4-[(3,5-dimethylisoxazol-4-yl)methoxy]benzonitrile
CAS Number:
1004701-68-1
Molecular Formula:
C13H12N2O2
Molecular Weight:
228.2466
MDL Number:
MFCD10765624
IUPAC Name:
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzonitrile
InChI:
InChI=1S/C13H12N2O2/c1-9-13(10(2)17-15-9)8-16-12-5-3-11(7-14)4-6-12/h3-6H,8H2,1-2H3
InChI Key:
DUDHHHURVHNGEG-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)OCc1c(C)noc1C
Properties
Complexity:
291
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.09g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.251g/mol
Monoisotopic Mass:
228.09g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
59A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.4
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