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113642-05-0 | Benzoic acid, 3-bromo-4-ethyl-, methyl ester
CAS No: 113642-05-0 Catalog No: AG00097C MDL No:MFCD11112992
Product Description
Catalog Number:
AG00097C
Chemical Name:
Benzoic acid, 3-bromo-4-ethyl-, methyl ester
CAS Number:
113642-05-0
Molecular Formula:
C10H11BrO2
Molecular Weight:
243.0971
MDL Number:
MFCD11112992
IUPAC Name:
methyl 3-bromo-4-ethylbenzoate
InChI:
InChI=1S/C10H11BrO2/c1-3-7-4-5-8(6-9(7)11)10(12)13-2/h4-6H,3H2,1-2H3
InChI Key:
WSYKXUBTLUYUSD-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)Br)CC
Properties
Complexity:
182
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
241.994g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
243.1g/mol
Monoisotopic Mass:
241.994g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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