4-Acetoxy-3-iodobenzoic acid

CAT: 0926-FA158926-02Size: 10 gDry Ice: NoHazardous: No

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CAT#:0926-FA158926-02Size:10 g

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CAS Number

190067-59-5

MDL Number

MFCD06797941

Smiles

CC (=O) OC1=C (C=C (C=C1) C (=O) O) I

Molecular Formula

C9H7IO4

Molecular Weight

306.05 g/mol

Controlled

Chemical Information

4-Acetoxy-3-iodobenzoic acid

CAS Number	190067-59-5
PubChem CID	11822905
IUPAC Name	4-acetyloxy-3-iodobenzoic acid
Molecular Formula	C9H7IO4
Molecular Weight	306.05
XLogP	1.9
Topological Polar Surface Area	63.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Heavy Atom Count	14
Formal Charge	0
Complexity	241

SMILES

CC(=O)OC1=C(C=C(C=C1)C(=O)O)I

InChI

InChI=1S/C9H7IO4/c1-5(11)14-8-3-2-6(9(12)13)4-7(8)10/h2-4H,1H3,(H,12,13)

InChIKey

DYVAJZPUBLUNSZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 190067-59-5

CID: 11822905

Formula: C9H7IO4

MW: 306.05

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	306.05
XLogP3	1.9
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	3
Exact Mass	305.93891
Monoisotopic Mass	305.93891
Topological Polar Surface Area	63.6 Å²
Heavy Atom Count	14
Formal Charge	0
Complexity	241
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
FI12178-01	4-Iodobenzoic acid
ICA12372	3-chloro-4-iodobenzoic acid
FH70214-01	4-Hydroxy-3-iodobenzoic acid
FF67385-01	4-Fluoro-3-iodobenzoic acid
VSC68768-01	3- (Difluoromethoxy) -4-iodobenzoic acid
FA67646-01	4-Amino-3-iodobenzoic acid
FI37249-01	3-Iodobenzoic acid
AAA65806-01	3,5-Difluoro-4-iodobenzoic acid
HKC26855-01	3,4-Dichloro-5-iodobenzoic acid
FA70714-01	4-Acetoxy-3,5-dimethoxybenzoic acid

Catalog	Name
RG-E141233-01	4-Iodobenzoic acid
sc-346565	3-bromo-4-iodobenzoic acid
OR1053835-01	3- (Chlorosulfonyl) -4-iodobenzoic acid
sc-357764	4-Hydroxy-3-iodobenzoic acid
sc-256511	3-Hydroxy-4-iodobenzoic acid
OR400071-01	4-Bromo-3-iodobenzoic acid
OR400311-01	4- (Bromomethyl) -3-iodobenzoic acid
sc-356887A	4-Fluoro-3-iodobenzoic acid
425640-01	3-Fluoro-4-iodobenzoic acid
OR1044919-01	4-Ethyl-3-iodobenzoic acid