3-bromo-4-(3-methylbutoxy)benzoic acid

3-bromo-4-(3-methylbutoxy)benzoic acid

CAS: 881596-09-4

Formula: C12H15BrO3

SMILES: CC(C)CCOC1=C(Br)C=C(C=C1)C(O)=O

IUPAC: 3-bromo-4-(3-methylbutoxy)benzoic acid

InChI: InChI=1S/C12H15BrO3/c1-8(2)5-6-16-11-4-3-9(12(14)15)7-10(11)13/h3-4,7-8H,5-6H2,1-2H3,(H,14,15)

Composition: C (50.19%), H (5.27%), Br (27.83%), O (16.71%)

Molar Mass: 287.153

Atom Count: 31

Heavy Atom Count: 16

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	286.020457
Formal Charge	0
FSP3	0.42
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	KTCWWHPQAHQZMX-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	65.82
Topological Polar Surface Area	46.53
Polarizability	25.39
Ring Count	1
Rotatable Bond Count	5

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95%	<2 Days	881596-09-4		$222.46-$342.24$222.46$342.24