4-(3-bromophenyl)oxane-4-carboxylic acid

4-(3-bromophenyl)oxane-4-carboxylic acid

CAS: 179420-77-0

Formula: C12H13BrO3

SMILES: OC(=O)C1(CCOCC1)C1=CC(Br)=CC=C1

IUPAC: 4-(3-bromophenyl)oxane-4-carboxylic acid

InChI: InChI=1S/C12H13BrO3/c13-10-3-1-2-9(8-10)12(11(14)15)4-6-16-7-5-12/h1-3,8H,4-7H2,(H,14,15)

Composition: C (50.55%), H (4.60%), Br (28.02%), O (16.83%)

Molar Mass: 285.137

Atom Count: 29

Heavy Atom Count: 16

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	284.004807
Formal Charge	0
FSP3	0.42
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	QQHCLIPWQURSGS-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	63.61
Topological Polar Surface Area	46.53
Polarizability	24.72
Ring Count	2
Rotatable Bond Count	2

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