9-chloro-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid

9-chloro-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid

CAS: 855991-71-8

Formula: C10H9ClO4

SMILES: OC(=O)C1=CC2=C(OCCCO2)C(Cl)=C1

IUPAC: 9-chloro-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylic acid

InChI: InChI=1S/C10H9ClO4/c11-7-4-6(10(12)13)5-8-9(7)15-3-1-2-14-8/h4-5H,1-3H2,(H,12,13)

Composition: C (52.54%), H (3.97%), Cl (15.51%), O (27.99%)

Molar Mass: 228.63

Atom Count: 24

Heavy Atom Count: 15

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	228.0189365
Formal Charge	0
FSP3	0.3
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
InChIKey	YRBNNMVMXYLCSW-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	53.94
Topological Polar Surface Area	55.76
Polarizability	20.83
Ring Count	2
Rotatable Bond Count	1

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