CAS 625-95-6 | 1-Iodo-3-methylbenzene | CAS Number 625-95-6

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625-95-6 | 1-Iodo-3-methylbenzene

CAS No: 625-95-6 Catalog No: AG003JLW MDL No:MFCD00001050

Product Description

Catalog Number:

AG003JLW

Chemical Name:

1-Iodo-3-methylbenzene

CAS Number:

625-95-6

Molecular Formula:

C7H7I

Molecular Weight:

218.0350

MDL Number:

MFCD00001050

IUPAC Name:

1-iodo-3-methylbenzene

InChI:

InChI=1S/C7H7I/c1-6-3-2-4-7(8)5-6/h2-5H,1H3

InChI Key:

VLCPISYURGTGLP-UHFFFAOYSA-N

SMILES:

Cc1cccc(c1)I

EC Number:

210-918-5

UNII:

2H574IR35G

NSC Number:

3775

Properties

Complexity:

70.8

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

217.959g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

218.037g/mol

Monoisotopic Mass:

217.959g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

0A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.5

Literature

Title	Journal
Mizoroki-heck-type reaction mediated by potassium tert-butoxide.	Angewandte Chemie (International ed. in English) 20110509
Spin-orbit ab initio investigation of photolysis of o-, m-, and p-iodotoluene.	The Journal of chemical physics 20100107
Determination of thyreostats in urine and thyroid gland by ultra high performance liquid chromatography tandem mass spectrometry.	Journal of chromatography. A 20091113
Orthogonal activation of the reengineered A3 adenosine receptor (neoceptor) using tailored nucleoside agonists.	Journal of medicinal chemistry 20060504
Evaluation of automated nano-electrospray mass spectrometry in the determination of non-covalent protein-ligand complexes.	Rapid communications in mass spectrometry : RCM 20040101