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methyl 3-bromo-5-cyanobenzoate

methyl 3-bromo-5-cyanobenzoate

CAS: 453566-15-9

Formula: C9H6BrNO2

SMILES: COC(=O)C1=CC(Br)=CC(=C1)C#N

IUPAC: methyl 3-bromo-5-cyanobenzoate

InChI: InChI=1S/C9H6BrNO2/c1-13-9(12)7-2-6(5-11)3-8(10)4-7/h2-4H,1H3

Composition: C (45.03%), H (2.52%), Br (33.29%), N (5.83%), O (13.33%)

Molar Mass: 240.056

Atom Count: 19

Heavy Atom Count: 13

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 238.958191
Formal Charge 0
FSP3 0.11
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 0
InChIKey DNNTVDNUUQKALF-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 51.43
Topological Polar Surface Area 50.09
Polarizability 19.49
Ring Count 1
Rotatable Bond Count 2

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