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4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzoic acid

4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzoic acid

CAS: 952183-13-0

Formula: C16H14O4

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

IUPAC: 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)benzoic acid

InChI: InChI=1S/C16H14O4/c17-16(18)12-4-2-11(3-5-12)13-6-7-14-15(10-13)20-9-1-8-19-14/h2-7,10H,1,8-9H2,(H,17,18)

Composition: C (71.10%), H (5.22%), O (23.68%)

Molar Mass: 270.284

Atom Count: 34

Heavy Atom Count: 20

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 270.089208931
Formal Charge 0
FSP3 0.19
Hetero Ring Count 1
Hydrogen Bond Acceptor Count 4
Hydrogen Bond Donor Count 1
InChIKey GJYLMDBVMSOLSL-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 74.27
Topological Polar Surface Area 55.76
Polarizability 29.74
Ring Count 3
Rotatable Bond Count 2

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Purity LeadTime CAS PacketSize UnitPrice
95% <2 Days 952183-13-0 $51.35-$225.06$51.35$63.37$86.31$143.12$225.06
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