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3-Iodo-2-methylbenzaldehyde

CAT: 0926-YIB44483-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0926-YIB44483-01Size:250 mg
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CAS Number
848444-83-7
MDL Number
MFCD18397774
Smiles
CC1=C (C=CC=C1I) C=O
Molecular Formula
C8H7IO
Molecular Weight
246.05 g/mol
Controlled
No

Chemical Information

3-Iodo-2-methylbenzaldehyde
CAS Number848444-83-7
PubChem CID57766582
IUPAC Name3-iodo-2-methylbenzaldehyde
Molecular FormulaC8H7IO
Molecular Weight246.04
XLogP2.4
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity124
SMILES
CC1=C(C=CC=C1I)C=O
InChI
InChI=1S/C8H7IO/c1-6-7(5-10)3-2-4-8(6)9/h2-5H,1H3
InChIKey
MHGFLJRDRKUCCQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Iodo-2-methylbenzaldehyde
CAS: 848444-83-7
CID: 57766582
Formula: C8H7IO
MW: 246.04
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight246.04
XLogP32.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
Exact Mass245.95416
Monoisotopic Mass245.95416
Topological Polar Surface Area17.1 Ų
Heavy Atom Count10
Formal Charge0
Complexity124
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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