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125846-29-9 | Phenol, 2-(bromomethyl)-6-(1,1-dimethylethyl)-, 1-acetate
CAS No: 125846-29-9 Catalog No: AG000OUO MDL No:
Product Description
Catalog Number:
AG000OUO
Chemical Name:
Phenol, 2-(bromomethyl)-6-(1,1-dimethylethyl)-, 1-acetate
CAS Number:
125846-29-9
Molecular Formula:
C13H17BrO2
Molecular Weight:
285.1769
IUPAC Name:
acetic acid;2-(bromomethyl)-6-tert-butylphenol
InChI:
InChI=1S/C11H15BrO.C2H4O2/c1-11(2,3)9-6-4-5-8(7-12)10(9)13;1-2(3)4/h4-6,13H,7H2,1-3H3;1H3,(H,3,4)
InChI Key:
MQHFSBLHJALFKW-UHFFFAOYSA-N
SMILES:
BrCc1cccc(c1OC(=O)C)C(C)(C)C
Properties
Complexity:
193
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
302.052g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
303.196g/mol
Monoisotopic Mass:
302.052g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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