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79780-05-5 | Benzoic acid, 2-iodo-, 1-methylethyl ester
CAS No: 79780-05-5 Catalog No: AG00569R MDL No:
Product Description
Catalog Number:
AG00569R
Chemical Name:
Benzoic acid, 2-iodo-, 1-methylethyl ester
CAS Number:
79780-05-5
Molecular Formula:
C10H11IO2
Molecular Weight:
290.0976
IUPAC Name:
propan-2-yl 2-iodobenzoate
InChI:
InChI=1S/C10H11IO2/c1-7(2)13-10(12)8-5-3-4-6-9(8)11/h3-7H,1-2H3
InChI Key:
PECQKXPLYTWSBE-UHFFFAOYSA-N
SMILES:
CC(OC(=O)c1ccccc1I)C
Properties
Complexity:
180
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
289.98g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
290.1g/mol
Monoisotopic Mass:
289.98g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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