4-Chlorobutyl Benzoate

CAT: 0127-OR1026846-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-OR1026846-01Size:5 g

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CAS Number

946-02-1

Synonyms

4-chlorobutyl benzoate

Purity

98%

Smiles

C1=CC=C(C=C1)C(=O)OCCCCCl

Chemical Information

4-Chlorobutyl Benzoate

CAS Number	946-02-1
PubChem CID	136761
IUPAC Name	4-chlorobutyl benzoate
Molecular Formula	C11H13ClO2
Molecular Weight	212.67
XLogP	3.9
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Heavy Atom Count	14
Formal Charge	0
Complexity	165

SMILES

C1=CC=C(C=C1)C(=O)OCCCCCl

InChI

InChI=1S/C11H13ClO2/c12-8-4-5-9-14-11(13)10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2

InChIKey

XFFQVVCNZAYQSJ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 946-02-1

CID: 136761

Formula: C11H13ClO2

MW: 212.67

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	212.67
XLogP3	3.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	212.0604073
Monoisotopic Mass	212.0604073
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	165
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

Catalog	Name
OR21460	Ethyl 4-{[ (4-chlorobutyl) sulphonyl]amino}benzoate
OR96486-01	(4-Chlorobutyl) benzene
OR925717-01	4-Chlorobutyl acetate
OR1046469-01	2- (4-Chlorobutyl) oxirane
OR923059-01	5- (4-Chlorobutyl) hydantoin
OR79344-01	Bis (4-chlorobutyl) ether
OR1053379-01	4- (4-Chlorobutyl) pyridine hydrochloride
PC101047-01	1- (4-Chlorobutyl) -4-fluorobenzene
OR92474-01	Tert-Butyl (4-chlorobutyl) carbamate
OR1101812-01	Diethyl 2- (4-chlorobutyl) malonate