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113899-80-2 | Benzoic acid, 4-(bromomethyl)-2,6-dimethyl-, methyl ester
CAS No: 113899-80-2 Catalog No: AG000A0V MDL No:
Product Description
Catalog Number:
AG000A0V
Chemical Name:
Benzoic acid, 4-(bromomethyl)-2,6-dimethyl-, methyl ester
CAS Number:
113899-80-2
Molecular Formula:
C11H13BrO2
Molecular Weight:
257.1237
IUPAC Name:
methyl 4-(bromomethyl)-2,6-dimethylbenzoate
InChI:
InChI=1S/C11H13BrO2/c1-7-4-9(6-12)5-8(2)10(7)11(13)14-3/h4-5H,6H2,1-3H3
InChI Key:
VOKUTGBFLOIDFI-UHFFFAOYSA-N
SMILES:
BrCc1cc(C)c(c(c1)C)C(=O)OC
Properties
Complexity:
194
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
256.01g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
257.127g/mol
Monoisotopic Mass:
256.01g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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