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5-Iodotoluic Acid

CAT: 0572-TRC-I708645-250MGSize: 250 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-I708645-250MGSize:250 mg
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CAS Number
133232-58-3
Synonyms
4-Iodo-2-methylbenzoic Acid
Hazard Statement
No Data Available
Smiles
Cc1cc(I)ccc1C(=O)O
Molecular Formula
C8H7IO2
Molecular Weight
262.04
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

4-Iodo-2-methylbenzoic acid
CAS Number133232-58-3
PubChem CID18950519
IUPAC Name4-iodo-2-methylbenzoic acid
Molecular FormulaC8H7IO2
Molecular Weight262.04
XLogP2.5
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity158
SMILES
CC1=C(C=CC(=C1)I)C(=O)O
InChI
InChI=1S/C8H7IO2/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
KISJQMPHSCFGKR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Iodo-2-methylbenzoic acid
CAS: 133232-58-3
CID: 18950519
Formula: C8H7IO2
MW: 262.04
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight262.04
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass261.94908
Monoisotopic Mass261.94908
Topological Polar Surface Area37.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity158
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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