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14034-08-3 | Benzoic acid, 3-bromo-4-(1,1-dimethylethyl)-, methyl ester
CAS No: 14034-08-3 Catalog No: AG001C9K MDL No:MFCD09966022
Product Description
Catalog Number:
AG001C9K
Chemical Name:
Benzoic acid, 3-bromo-4-(1,1-dimethylethyl)-, methyl ester
CAS Number:
14034-08-3
Molecular Formula:
C12H15BrO2
Molecular Weight:
271.1503
MDL Number:
MFCD09966022
IUPAC Name:
methyl 3-bromo-4-tert-butylbenzoate
InChI:
InChI=1S/C12H15BrO2/c1-12(2,3)9-6-5-8(7-10(9)13)11(14)15-4/h5-7H,1-4H3
InChI Key:
KXCQBZYCOHEWHO-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)Br)C(C)(C)C
EC Number:
604-180-7
Properties
Complexity:
232
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
270.026g/mol
Formal Charge:
0
Heavy Atom Count:
15
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
271.154g/mol
Monoisotopic Mass:
270.026g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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