2-Iodobenzotrifluoride

CAT: 0127-PC4890-01Size: 5 gDry Ice: NoHazardous: No

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CAT#:0127-PC4890-01Size:5 g

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CAS Number

444-29-1

Synonyms

1-Iodo-2- (trifluoromethyl) benzene, 2-Iodo-alpha, alpha, alpha-trifluorotoluene

MDL Number

MFCD00001041

Purity

98%

Smiles

FC(F)(F)c1ccccc1I

Chemical Information

Benzene, 1-iodo-2-(trifluoromethyl)-

CAS Number	444-29-1
PubChem CID	67957
IUPAC Name	1-iodo-2-(trifluoromethyl)benzene
Molecular Formula	C7H4F3I
Molecular Weight	272.01
XLogP	3.5
Topological Polar Surface Area	0
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Heavy Atom Count	11
Formal Charge	0
Complexity	132

SMILES

C1=CC=C(C(=C1)C(F)(F)F)I

InChI

InChI=1S/C7H4F3I/c8-7(9,10)5-3-1-2-4-6(5)11/h1-4H

InChIKey

IGZGUYVVBABKOY-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 444-29-1

CID: 67957

Formula: C7H4F3I

MW: 272.01

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	272.01
XLogP3	3.5
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	0
Exact Mass	271.93098
Monoisotopic Mass	271.93098
Topological Polar Surface Area	0 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	132
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
PC500388-01	2-Bromo-4-iodobenzotrifluoride
PC500398	2-Fluoro-3-iodobenzotrifluoride
PC520562	2-Chloro-5-iodobenzotrifluoride
PC4561-01	2-Fluoro-4-iodobenzotrifluoride
PC2012-01	2-Amino-5-iodobenzotrifluoride
PC500394	2-Fluoro-6-iodobenzotrifluoride
PC51000-01	2-Bromo-5-iodobenzotrifluoride
PC51105-01	2-Bromo-3-iodobenzotrifluoride
PC3785E-01	2-Fluoro-5-iodobenzotrifluoride
PC500397	2-Bromo-6-iodobenzotrifluoride

Catalog	Name
TRC-I685630-25G	2-Iodobenzotrifluoride
417803-01	2-Fluoro-4-iodobenzotrifluoride
416921-01	2-Chloro-5-iodobenzotrifluoride
sc-318757A	5-Fluoro-2-iodobenzotrifluoride
sc-283704	3-Chloro-2-iodobenzotrifluoride
261423-01	5-Amino-2-iodobenzotrifluoride
sc-284592A	5-Chloro-2-iodobenzotrifluoride
sc-262473A	5-Bromo-2-iodobenzotrifluoride
sc-232782	4-Iodobenzotrifluoride
sc-231767	3-Iodobenzotrifluoride