5- (3,4-Dichlorophenyl) pentanoic acid

CAT: 0127-OR54560Size: 1 EachDry Ice: NoHazardous: No

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CAS Number

34658-33-8

MDL Number

MFCD09890961

Purity

95%

Smiles

OC(=O)CCCCc1ccc(Cl)c(Cl)c1

Chemical Information

5-(3,4-Dichlorophenyl)pentanoic acid

CAS Number	34658-33-8
PubChem CID	21822956
IUPAC Name	5-(3,4-dichlorophenyl)pentanoic acid
Molecular Formula	C11H12Cl2O2
Molecular Weight	247.11
XLogP	3.8
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Heavy Atom Count	15
Formal Charge	0
Complexity	209

SMILES

C1=CC(=C(C=C1CCCCC(=O)O)Cl)Cl

InChI

InChI=1S/C11H12Cl2O2/c12-9-6-5-8(7-10(9)13)3-1-2-4-11(14)15/h5-7H,1-4H2,(H,14,15)

InChIKey

RHSWIBGNIWRQNH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 34658-33-8

CID: 21822956

Formula: C11H12Cl2O2

MW: 247.11

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	247.11
XLogP3	3.8
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	246.0214350
Monoisotopic Mass	246.0214350
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	15
Formal Charge	0
Complexity	209
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
Compound Is Canonicalized	Yes

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Catalog	Name
JBA65833-01	5- (3,4-Dichlorophenyl) pentanoic acid
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FBA21163-01	3- (4-Methoxyphenyl) pentanoic acid
ADA97459-01	4- (Methylsulfanyl) pentanoic acid
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GBA12994-01	5- (3,4-Dihydroxyphenyl) pentanoic acid
BAA14515-01	5- (3,4-Dimethoxyphenyl) pentanoic acid
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TRC-V091418-5MG	Pentanoic-4,4-d2 Acid
GTR19278753-01	4- (4-methoxyphenyl) pentanoic acid