4-[(4-bromophenyl)methyl]oxane-4-carboxylic acid

4-[(4-bromophenyl)methyl]oxane-4-carboxylic acid

CAS: 1338494-92-0

Formula: C13H15BrO3

SMILES: OC(=O)C1(CC2=CC=C(Br)C=C2)CCOCC1

IUPAC: 4-[(4-bromophenyl)methyl]oxane-4-carboxylic acid

InChI: InChI=1S/C13H15BrO3/c14-11-3-1-10(2-4-11)9-13(12(15)16)5-7-17-8-6-13/h1-4H,5-9H2,(H,15,16)

Composition: C (52.19%), H (5.05%), Br (26.71%), O (16.04%)

Molar Mass: 299.164

Atom Count: 32

Heavy Atom Count: 17

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	298.020457
Formal Charge	0
FSP3	0.46
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	KZCDJCVOJBNCHR-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	68.21
Topological Polar Surface Area	46.53
Polarizability	26.54
Ring Count	2
Rotatable Bond Count	3

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