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3-chloro-5-(methoxycarbonyl)benzoic acid

3-chloro-5-(methoxycarbonyl)benzoic acid

CAS: 153203-57-7

Formula: C9H7ClO4

SMILES: COC(=O)C1=CC(Cl)=CC(=C1)C(O)=O

IUPAC: 3-chloro-5-(methoxycarbonyl)benzoic acid

InChI: InChI=1S/C9H7ClO4/c1-14-9(13)6-2-5(8(11)12)3-7(10)4-6/h2-4H,1H3,(H,11,12)

Composition: C (50.37%), H (3.29%), Cl (16.52%), O (29.82%)

Molar Mass: 214.6

Atom Count: 21

Heavy Atom Count: 14

Properties
Properties
Common Names N/A
Aromatic Ring Count 1
Asymmetric Atom Count 0
Exact Mass 214.0032864
Formal Charge 0
FSP3 0.11
Hetero Ring Count 0
Hydrogen Bond Acceptor Count 3
Hydrogen Bond Donor Count 1
InChIKey HLARAVKGVUMKCY-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 50.14
Topological Polar Surface Area 63.6
Polarizability 19.09
Ring Count 1
Rotatable Bond Count 3

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