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3-(2-chloro-4-nitrophenoxymethyl)benzoic acid

3-(2-chloro-4-nitrophenoxymethyl)benzoic acid

CAS: 30880-72-9

Formula: C14H10ClNO5

SMILES: OC(=O)C1=CC=CC(COC2=CC=C(C=C2Cl)[N+]([O-])=O)=C1

IUPAC: 3-[(2-chloro-4-nitrophenoxy)methyl]benzoic acid

InChI: InChI=1S/C14H10ClNO5/c15-12-7-11(16(19)20)4-5-13(12)21-8-9-2-1-3-10(6-9)14(17)18/h1-7H,8H2,(H,17,18)

Composition: C (54.65%), H (3.28%), Cl (11.52%), N (4.55%), O (26.00%)

Molar Mass: 307.69

Atom Count: 31

Heavy Atom Count: 21

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 0
Exact Mass 307.0247501
Formal Charge 0
FSP3 0.07
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 1
InChIKey VMWNQMAQVXLDIL-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 75.52
Topological Polar Surface Area 89.67
Polarizability 28.63
Ring Count 2
Rotatable Bond Count 5

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