COC(=O)C1=CC=C(C=C1)CCC(C=O)Br
CAS: 155405-79-1
Name: methyl 4-(3-bromo-4-oxobutyl)benzoate
SMILES: COC(=O)C1=CC=C(C=C1)CCC(C=O)Br

Molecular Processing

Molecular formula
C12H13BrO3
Molecular weight
285.14
Exact mass
284.0048
XLogP
2.37
TPSA
43.37
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
5
Heavy atoms
16
Rings
1
Aromatic rings
1
Saturated rings
0
Aliphatic rings
0
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0.333
Molar refractivity
64.88

Supplementary Information

InChIKey: XOYOKAHNJQOAIM-UHFFFAOYSA-N
Synonyms
155405-79-1METHYL 4-(3-BROMO-4-OXOBUTYL)BENZOATEVE82P9AGY5RefChem:10894384-(3-Bromo-4-oxobutyl)benzoicAcidMethylEster4-(3-bromo-4-oxobutyl)Benzoic acid methyl esterBenzoic acid, 4-(3-bromo-4-oxobutyl)-, methyl esterMFCD22581660SCHEMBL1447122XOYOKAHNJQOAIM-UHFFFAOYSA-N2-bromo-4-(4-carbomethoxyphenyl)butanalmethyl 4-(3-bromo-4-oxo-butyl)benzoateAS-777412-bromo-4-(4-carbomethoxyphenyl) butanalDB-357402CS-0164010METHYL4-(3-BROMO-4-OXOBUTYL)BENZOATED93842methyl 4-(3-bromo-4-oxobutyl)benzoate? (Pemetrexed Impurity pound(c)
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Involved in 12 reactions→

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