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142031-67-2 | Benzoic acid, 4-bromo-3-(bromomethyl)-, methyl ester
CAS No: 142031-67-2 Catalog No: AG001HLX MDL No:MFCD11858300
Product Description
Catalog Number:
AG001HLX
Chemical Name:
Benzoic acid, 4-bromo-3-(bromomethyl)-, methyl ester
CAS Number:
142031-67-2
Molecular Formula:
C9H8Br2O2
Molecular Weight:
307.9666
MDL Number:
MFCD11858300
IUPAC Name:
methyl 4-bromo-3-(bromomethyl)benzoate
InChI:
InChI=1S/C9H8Br2O2/c1-13-9(12)6-2-3-8(11)7(4-6)5-10/h2-4H,5H2,1H3
InChI Key:
GRJDNFSKEWOMIM-UHFFFAOYSA-N
SMILES:
COC(=O)c1ccc(c(c1)CBr)Br
Properties
Complexity:
185
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
307.887g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
307.969g/mol
Monoisotopic Mass:
305.889g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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