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2- (2-Chlorophenoxy) -benzoic acid

CAT: 0127-OR452062-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR452062-01Size:250 mg
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CAS Number
36809-08-2
MDL Number
MFCD06260646
Purity
97%
Smiles
OC(=O)c1ccccc1Oc2ccccc2Cl

Chemical Information

2-(2-chlorophenoxy)benzoic Acid
CAS Number36809-08-2
PubChem CID5120829
IUPAC Name2-(2-chlorophenoxy)benzoic acid
Molecular FormulaC13H9ClO3
Molecular Weight248.66
XLogP3.7
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count17
Formal Charge0
Complexity269
SMILES
C1=CC=C(C(=C1)C(=O)O)OC2=CC=CC=C2Cl
InChI
InChI=1S/C13H9ClO3/c14-10-6-2-4-8-12(10)17-11-7-3-1-5-9(11)13(15)16/h1-8H,(H,15,16)
InChIKey
APMQHBOGXNKBHM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(2-chlorophenoxy)benzoic Acid
CAS: 36809-08-2
CID: 5120829
Formula: C13H9ClO3
MW: 248.66
Interactive 3D Structure
Loading 3D structure...
Computed Properties
PropertyValue
Molecular Weight248.66
XLogP33.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass248.0240218
Monoisotopic Mass248.0240218
Topological Polar Surface Area46.5 Ų
Heavy Atom Count17
Formal Charge0
Complexity269
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes