methyl 4-(bromomethyl)-3-iodobenzoate

methyl 4-(bromomethyl)-3-iodobenzoate

CAS: 229028-10-8

Formula: C9H8BrIO2

SMILES: COC(=O)C1=CC=C(CBr)C(I)=C1

IUPAC: methyl 4-(bromomethyl)-3-iodobenzoate

InChI: InChI=1S/C9H8BrIO2/c1-13-9(12)6-2-3-7(5-10)8(11)4-6/h2-4H,5H2,1H3

Composition: C (30.45%), H (2.27%), Br (22.51%), I (35.75%), O (9.01%)

Molar Mass: 354.969

Atom Count: 21

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	353.87524
Formal Charge	0
FSP3	0.22
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	1
Hydrogen Bond Donor Count	0
InChIKey	WIEKIKAFLIHTCN-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	64.3
Topological Polar Surface Area	26.3
Polarizability	24.79
Ring Count	1
Rotatable Bond Count	3

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