2-Iodo-4-methylbenzoic acid

CAT: 0127-OR91229-01Size: 100 mgDry Ice: NoHazardous: No

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CAT#:0127-OR91229-01Size:100 mg

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CAS Number

1829-21-6

MDL Number

MFCD01312232

Purity

98%

Smiles

O=C(O)C1=CC=C(C)C=C1I

Chemical Information

2-Iodo-4-methylbenzoic acid

CAS Number	1829-21-6
PubChem CID	4285392
IUPAC Name	2-iodo-4-methylbenzoic acid
Molecular Formula	C8H7IO2
Molecular Weight	262.04
XLogP	2.5
Topological Polar Surface Area	37.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Heavy Atom Count	11
Formal Charge	0
Complexity	158

SMILES

CC1=CC(=C(C=C1)C(=O)O)I

InChI

InChI=1S/C8H7IO2/c1-5-2-3-6(8(10)11)7(9)4-5/h2-4H,1H3,(H,10,11)

InChIKey

WNVUYAMRIXEZAT-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 1829-21-6

CID: 4285392

Formula: C8H7IO2

MW: 262.04

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	262.04
XLogP3	2.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	261.94908
Monoisotopic Mass	261.94908
Topological Polar Surface Area	37.3 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	158
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
OR72274-01	4-Iodo-2-methylbenzoic acid
OR17850-01	3-Iodo-4-methylbenzoic acid
OR304205-01	4-Iodo-3-methylbenzoic acid
OR1002553-01	2-Chloro-5-iodo-4-methylbenzoic acid
PC99536	3-Fluoro-4-iodo-2-methylbenzoic acid
PC1001346-01	4-Fluoro-5-iodo-2-methylbenzoic acid
OR87295	4-Chloro-2-iodo-6-methylbenzoic acid
OR304206-01	5-Iodo-2-methylbenzoic acid
OR1010492-01	2-Iodo-3-Methylbenzoic Acid
OR2196	2-Iodo-5-methylbenzoic acid

Catalog	Name
IFA23258-01	4-Iodo-2-methylbenzoic acid
426114-01	3-Iodo-4-methylbenzoic acid
sc-284258	4-Iodo-3-methylbenzoic acid
FI15188	2-Iodo-5-methylbenzoic acid
418398-01	2-Iodo-3-methylbenzoic acid
RG-E140807-01	2-iodo-6-methylbenzoic acid
sc-471975	3-Iodo-2-methylbenzoic acid
CHC08338-01	4-Chloro-2-iodo-5-methylbenzoic acid
436763-01	5-Iodo-2-methylbenzoic acid