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4- (2-chloroethoxy) benzoic acid

CAT: 0127-OR1093304-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1093304-01Size:250 mg
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CAS Number
65136-51-8
Purity
95%
Smiles
C1c (ccc (c1) C (=O) O) OCCCl

Chemical Information

4-(2-Chloroethoxy)benzoic acid
CAS Number65136-51-8
PubChem CID12389268
IUPAC Name4-(2-chloroethoxy)benzoic acid
Molecular FormulaC9H9ClO3
Molecular Weight200.62
XLogP2.6
Topological Polar Surface Area46.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count13
Formal Charge0
Complexity164
SMILES
C1=CC(=CC=C1C(=O)O)OCCCl
InChI
InChI=1S/C9H9ClO3/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
YKBCUDCQUOHPPT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(2-Chloroethoxy)benzoic acid
CAS: 65136-51-8
CID: 12389268
Formula: C9H9ClO3
MW: 200.62
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight200.62
XLogP32.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass200.0240218
Monoisotopic Mass200.0240218
Topological Polar Surface Area46.5 Ų
Heavy Atom Count13
Formal Charge0
Complexity164
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

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