3,4-dichlorobenzyloxyacetic acid - PubChem Public Chemical Database

3,4-dichlorobenzyloxyacetic acid - Compound Summary (CID 84099)

structure given in first source

Table of Contents

Drug and Chemical Information

Drug and Chemical Information: (Total:1)

Properties Computed from Structure:

Molecular Weight	235.06402 [g/mol]
Molecular Formula	C₉H₈Cl₂O₃
XLogP3	2.9
H-Bond Donor	1
H-Bond Acceptor	3
Rotatable Bond Count	4
Exact Mass	233.98505
MonoIsotopic Mass	233.98505
Topological Polar Surface Area	46.5
Heavy Atom Count	14
Formal Charge	0
Complexity	199
Isotope Atom Count	0
Defined Atom StereoCenter Count	0
Undefined Atom StereoCenter Count	0
Defined Bond StereoCenter Count	0
Undefined Bond StereoCenter Count	0
Covalently-Bonded Unit Count	1

Descriptors Computed from Structure:

IUPAC Name: 2-[(3,4-dichlorophenyl)methoxy]acetic acid
Canonical SMILES: C1=CC(=C(C=C1COCC(=O)O)Cl)Cl
InChI: InChI=1S/C9H8Cl2O3/c10-7-2-1-6(3-8(7)11)4-14-5-9(12)13/h1-3H,4-5H2,(H,
12,13)

InChIKey: MWZJIYRBTKZIPI-UHFFFAOYSA-N

Compound Information:

CID 84099

Create Date: 2005-08-08

Similar Compounds: 10 Links

Similar Conformers: 581 Links View Conformers