Ethyl 3-iodobenzoate

CAT: 0926-FE22993-01Size: 100 gDry Ice: NoHazardous: No

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CAT#:0926-FE22993-01Size:100 g

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CAS Number

58313-23-8

Synonyms

3-Iodobenzoic acid ethyl ester

MDL Number

MFCD00044769

Smiles

CCOC (=O) C1=CC (=CC=C1) I

Molecular Formula

C9H9IO2

Molecular Weight

276.07 g/mol

Controlled

Chemical Information

Ethyl 3-iodobenzoate

CAS Number	58313-23-8
PubChem CID	143542
IUPAC Name	ethyl 3-iodobenzoate
Molecular Formula	C9H9IO2
Molecular Weight	276.07
XLogP	3.8
Topological Polar Surface Area	26.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Heavy Atom Count	12
Formal Charge	0
Complexity	159

SMILES

CCOC(=O)C1=CC(=CC=C1)I

InChI

InChI=1S/C9H9IO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3

InChIKey

POGCXCWRMMXDAQ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 58313-23-8

CID: 143542

Formula: C9H9IO2

MW: 276.07

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	276.07
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	275.96473
Monoisotopic Mass	275.96473
Topological Polar Surface Area	26.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	159
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
FE23014-01	Ethyl 4-iodobenzoate
LAC56951-01	Ethyl 3-amino-4-iodobenzoate
AJB86448-01	Ethyl 3-fluoro-5-iodobenzoate
FWB91138-01	Ethyl 5- (chlorosulfonyl) -2-iodobenzoate
FS180899-01	N-Succinimidyl 3-iodobenzoate
JKC08382-01	Ethyl 5-bromo-4-fluoro-2-iodobenzoate
YGA40617	T-Butyl 3-iodobenzoate
ZJB56939	Methyl 3-chloro-4-iodobenzoate
FM43165-01	Methyl 4-amino-3-iodobenzoate
SIA31445	Methyl 3-amino-5-iodobenzoate